舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸
- 中文名称：
- 舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸
- 中文别名：
- 舒洛芬;
1-[4-(噻吩-2-甲酰基)苯基]丙酸;
多纳西隆;
1H-吲哚-3-羧酸(2Α,6Α,8Α,9ΑΒ)-八氢-3-氧-2,6-亚甲基-2H-喹嗪-8-基酯;
2-[4-(2-噻吩甲酰基)苯基]-丙酸
- 英文名称：
- Benzeneacetic acid, a-methyl-4-(2-thienylcarbonyl)-
- 英文别名：
- suprofen;
Srendam;
Anemet;
Suprofen;
Profenal;
p-(2-thenoyl)hydratropic acid;
2-(4-thenoyl)phenylpropanoic acid;
Topalgic;
maldocil;
Profenol;
TN 762;
Dolasteron;
Suprol;
Suprocil
- CAS No.：
- 40828-46-4
- 分 子 式：
-
C14H12O3S
- 分 子 量：
- 260.31
- 精确分子量：
- 260.05100
- PSA：
- 82.61000
- EINECS：
- 255-096-9
- InChI：
- The Key: MDKGKXOCJGEUJW-UHFFFAOYSA-N3
- 分子结构式：
-
- SDS：
- 查看
舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸 制备方法及用途
制备方法
环戊烯羧酸乙酯(I),在催化量的四氧化锇存在下,用N-甲基吗啉-N-氧化物氧化为二醇(Ⅱ)。再在过碘酸钠作用下分裂为二醛(Ⅲ),其水溶液在Ph值4时,通过Robinson-Schoepf反应转化为双环化物(Ⅳ)。(Ⅳ)再用硼氢化钠还原为醇(V),和二氢吡喃反应形成四氢呋喃醚(Ⅵ),以保护形成的羟基。然后转化为三环化物(Ⅶ),接着在四氟硼银存在下,和酰氯(Ⅷ)反应,酰化得到多拉司琼。
用途简介
止吐药。有5-HT3受体拮抗作用。
舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸 物化性质
- 密度：
- 1.29 g/cm3
- 熔点：
- 278ºC
- 沸点：
- 442.6ºC at 760 mmHg
- 闪点：
- 221.5ºC
- 折射率：
- 1.612
舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸 安全信息
- 包装等级：
- III
- 风险类别：
- 6.1(b)
- 海关代码：
- 2934999090
舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- MU6647000
- CHEMICAL NAME :
- Hydratropic acid, p-(2-thenoyl)-
- CAS REGISTRY NUMBER :
- 40828-46-4
- LAST UPDATED :
- 199506
- DATA ITEMS CITED :
- 26
- MOLECULAR FORMULA :
- C14-H12-O3-S
- MOLECULAR WEIGHT :
- 260.32
- WISWESSER LINE NOTATION :
- T5SJ BVR DY1&VQ
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- Standard Draize test
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rabbit
- REFERENCE :
- YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu
Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972-
Volume(issue)/page/year: 15,3611,1987
** ACUTE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - man
- DOSE/DURATION :
- 2857 ug/kg
- TOXIC EFFECTS :
- Kidney, Ureter, Bladder - renal function tests depressed
Kidney, Ureter, Bladder - other changes in urine composition
- REFERENCE :
- AJNED9 American Journal of Nephrology. (S. Karger Pub., Inc., 79 Fifth
Ave., New York, NY 10003) V.1- 1981- Volume(issue)/page/year: 8,90,1988
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - man
- DOSE/DURATION :
- 8571 ug/kg/4D-I
- TOXIC EFFECTS :
- Kidney, Ureter, Bladder - changes in tubules (including acute renal failure,
acute tubular necrosis)
- REFERENCE :
- DICPBB Drug Intelligence and Clinical Pharmacy. (POB 42435, Cincinnati, OH
45242) V.3- 1969- Volume(issue)/page/year: 20,860,1986
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - man
- DOSE/DURATION :
- 2857 ug/kg
- TOXIC EFFECTS :
- Kidney, Ureter, Bladder - changes in tubules (including acute renal failure,
acute tubular necrosis)
Kidney, Ureter, Bladder - hematuria
- REFERENCE :
- AIMEAS Annals of Internal Medicine. (American College of Physicians, 4200
Pine St., Philadelphia, PA 19104) V.1- 1927- Volume(issue)/page/year:
105,799,1986
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 4 mg/kg
- TOXIC EFFECTS :
- Kidney, Ureter, Bladder - changes in tubules (including acute renal failure,
acute tubular necrosis)
- REFERENCE :
- AIMEAS Annals of Internal Medicine. (American College of Physicians, 4200
Pine St., Philadelphia, PA 19104) V.1- 1927- Volume(issue)/page/year:
106,235,1987
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 70600 ug/kg
- TOXIC EFFECTS :
- Gastrointestinal - ulceration or bleeding from stomach
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag,
Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951-
Volume(issue)/page/year: 25,1526,1975
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 335 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Lungs, Thorax, or Respiration - respiratory depression
- REFERENCE :
- YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu
Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972-
Volume(issue)/page/year: 12,1005,1984
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 500 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Lungs, Thorax, or Respiration - respiratory depression
- REFERENCE :
- YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu
Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972-
Volume(issue)/page/year: 12,1005,1984
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 226 mg/kg
- TOXIC EFFECTS :
- Gastrointestinal - ulceration or bleeding from stomach
- REFERENCE :
- PBPSDY Pharmacological and Biochemical Properties of Drug Substances.
(American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC
20037) V.1- 1977- Volume(issue)/page/year: 3,347,1981
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 590 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag,
Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951-
Volume(issue)/page/year: 25,1537,1975
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 375 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Lungs, Thorax, or Respiration - respiratory depression
- REFERENCE :
- YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu
Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972-
Volume(issue)/page/year: 12,1005,1984
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 710 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Lungs, Thorax, or Respiration - respiratory depression
- REFERENCE :
- YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu
Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972-
Volume(issue)/page/year: 12,1005,1984
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 185 mg/kg
- TOXIC EFFECTS :
- Gastrointestinal - ulceration or bleeding from stomach
- REFERENCE :
- PBPSDY Pharmacological and Biochemical Properties of Drug Substances.
(American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC
20037) V.1- 1977- Volume(issue)/page/year: 3,347,1981
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- >160 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag,
Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951-
Volume(issue)/page/year: 25,1597,1975
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 300 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Lungs, Thorax, or Respiration - respiratory depression
- REFERENCE :
- YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu
Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972-
Volume(issue)/page/year: 12,1005,1984
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 1250 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Lungs, Thorax, or Respiration - respiratory depression
- REFERENCE :
- YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu
Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972-
Volume(issue)/page/year: 12,1005,1984
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - guinea pig
- DOSE/DURATION :
- 280 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag,
Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951-
Volume(issue)/page/year: 25,1537,1975
** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 1440 mg/kg/30D-I
- TOXIC EFFECTS :
- Blood - normocytic anemia
Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol)
Related to Chronic Data - death
- REFERENCE :
- YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu
Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972-
Volume(issue)/page/year: 12,1015,1984
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 2160 gm/kg/90D-C
- TOXIC EFFECTS :
- Gastrointestinal - other changes
Blood - normocytic anemia
Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol)
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180,
Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 25,501,1983
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 4320 mg/kg/26W-I
- TOXIC EFFECTS :
- Gastrointestinal - ulceration or bleeding from small intestine
Blood - normocytic anemia
Related to Chronic Data - death
- REFERENCE :
- YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu
Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972-
Volume(issue)/page/year: 12,1043,1984
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 4368 mg/kg/13W-C
- TOXIC EFFECTS :
- Kidney, Ureter, Bladder - changes in bladder weight
Endocrine - changes in spleen weight
Blood - normocytic anemia
- REFERENCE :
- YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu
Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972-
Volume(issue)/page/year: 15,3575,1987
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 4368 mg/kg/13W-I
- TOXIC EFFECTS :
- Blood - normocytic anemia
Nutritional and Gross Metabolic - weight loss or decreased weight gain
Related to Chronic Data - death
- REFERENCE :
- YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu
Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972-
Volume(issue)/page/year: 12,1165,1984
** REPRODUCTIVE DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 2880 mg/kg
- SEX/DURATION :
- female 60 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Maternal Effects - ovaries, fallopian tubes
Reproductive - Maternal Effects - uterus, cervix, vagina
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180,
Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 25,501,1983
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 2016 mg/kg
- SEX/DURATION :
- male 9 week(s) pre-mating
female 2 week(s) pre-mating - 7 day(s) after
conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - musculoskeletal system
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180,
Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 26,441,1983
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 132 mg/kg
- SEX/DURATION :
- female 7-17 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - pre-implantation mortality (e.g. reduction in
number of implants per female; total number of implants per corpora lutea)
Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured
before birth)
Reproductive - Fertility - other measures of fertility
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180,
Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 26,449,1983
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 2600 mg/kg
- SEX/DURATION :
- female 6-18 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - musculoskeletal system
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180,
Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 26,537,1983
舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸 海关数据
中国海关编码：2934999090
- 概述：
- 2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
- 申报要素：
- 品名, 成分含量, 用途
- 摘要/Summary：
- 2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸 分子结构与计算化学数据
计算化学数据
1.疏水参数计算参考值（XlogP）:3.3
2.氢键供体数量:1
3.氢键受体数量:4
4.可旋转化学键数量:4
5.互变异构体数量:5
6.拓扑分子极性表面积:82.6
7.重原子数量:18
8.表面电荷:0
9.复杂度:321
10.同位素原子数量:0
11.确定原子立构中心数量:0
12.不确定原子立构中心数量:1
13.确定化学键立构中心数量:0
14.不确定化学键立构中心数量:0
15.共价键单元数量:1
舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸 上游产品
舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸 下游产品
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