碘阿芬酸
- 中文名称：
- 碘阿芬酸
- 中文别名：
- 碘阿芬酸;
3-(4-羟基-3,5-二碘苯基)-2-苯丙酸
- 英文名称：
- Iodoalphionic Acid
- 英文别名：
- 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylpropanoic acid;
3-(3.5-Dijod-4-hydroxy-phenyl)-2-phenyl-propionsaeure;
3-(4-hydroxy-3,5-diiodo-phenyl)-2-phenyl-propionic acid;
Coletrast;
Biliselectan;
Jodobil;
3-(4-Hydroxy-3,5-diiodo-phenyl)-2-phenyl-propanoic acid;
3-(4-Hydroxy-3,5-dijod-phenyl)-2-phenyl-propionsaeure;
Biliognost;
Bilitrast;
Biselectan;
2-Phenyl-3-(3,5-dijod-4-hydroxy-phenyl)-propionsaeure;
Iodoalphionic acid;
Pheniodol;
Biliselktan;
Iodobil
- CAS No.：
- 577-91-3
- 分 子 式：
-
C15H12I2O3
- 分 子 量：
- 494.057
- 精确分子量：
- 493.88800
- PSA：
- 57.53000
- EINECS：
- 209-417-4
- InChI：
- The Key: IKYIXZSIKOYSLD-UHFFFAOYSA-N3
- 分子结构式：
-
- SDS：
- 查看
碘阿芬酸 物化性质
- 密度：
- 2.081g/cm3
- 沸点：
- 439ºC at 760 mmHg
- 闪点：
- 219.3ºC
- 折射率：
- 1.724
碘阿芬酸 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- MW5150000
- CHEMICAL NAME :
- Hydrocinnamic acid,
3,5-diiodo-4-hydroxy-alpha-phenyl-
- CAS REGISTRY NUMBER :
- 577-91-3
- BEILSTEIN REFERENCE NO. :
- 2700381
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 10
- MOLECULAR FORMULA :
- C15-H12-I2-O3
- MOLECULAR WEIGHT :
- 494.07
- WISWESSER LINE NOTATION :
- QVYR&1R DQ CI EI
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 1100 mg/kg
- TOXIC EFFECTS :
- Behavioral - muscle weakness
Behavioral - muscle contraction or spasticity
- REFERENCE :
- KLWOAZ Klinische Wochenscrift. (Springer-Verlag, Heidelberger Pl. 3, D-1000
Berlin 33, Fed. Rep. Ger.) V.1- 1922- Volume(issue)/page/year:
20,125,1941
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 510 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Behavioral - antipsychotic
Lungs, Thorax, or Respiration - dyspnea
- REFERENCE :
- JAPMA8 Journal of the American Pharmaceutical Association, Scientific
Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see
JPMSAE. Volume(issue)/page/year: 42,476,1953
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 540 mg/kg
- TOXIC EFFECTS :
- Behavioral - muscle weakness
Behavioral - muscle contraction or spasticity
- REFERENCE :
- KLWOAZ Klinische Wochenscrift. (Springer-Verlag, Heidelberger Pl. 3, D-1000
Berlin 33, Fed. Rep. Ger.) V.1- 1922- Volume(issue)/page/year:
20,125,1941
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 390 mg/kg
- TOXIC EFFECTS :
- Behavioral - muscle contraction or spasticity
Lungs, Thorax, or Respiration - acute pulmonary edema
Lungs, Thorax, or Respiration - dyspnea
- REFERENCE :
- KLWOAZ Klinische Wochenscrift. (Springer-Verlag, Heidelberger Pl. 3, D-1000
Berlin 33, Fed. Rep. Ger.) V.1- 1922- Volume(issue)/page/year:
20,125,1941
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 2950 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Behavioral - antipsychotic
Lungs, Thorax, or Respiration - dyspnea
- REFERENCE :
- JAPMA8 Journal of the American Pharmaceutical Association, Scientific
Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see
JPMSAE. Volume(issue)/page/year: 42,476,1953
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 640 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Behavioral - antipsychotic
Lungs, Thorax, or Respiration - dyspnea
- REFERENCE :
- JAPMA8 Journal of the American Pharmaceutical Association, Scientific
Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see
JPMSAE. Volume(issue)/page/year: 42,476,1953
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 400 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc.,
Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC
20037) V.6- 1963- Volume(issue)/page/year: 13,997,1970
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - cat
- DOSE/DURATION :
- 500 mg/kg
- TOXIC EFFECTS :
- Behavioral - altered sleep time (including change in righting reflex)
Behavioral - food intake (animal)
Gastrointestinal - nausea or vomiting
- REFERENCE :
- JLCMAK Journal of Laboratory and Clinical Medicine. (C.V. Mosby Co., 11830
Westline Industrial Dr., St. Louis, MO 63141) V.1- 1915-
Volume(issue)/page/year: 27,1376,1942
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - cat
- DOSE/DURATION :
- 100 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Vascular - BP lowering not characterized in autonomic section
Lungs, Thorax, or Respiration - respiratory depression
- REFERENCE :
- JLCMAK Journal of Laboratory and Clinical Medicine. (C.V. Mosby Co., 11830
Westline Industrial Dr., St. Louis, MO 63141) V.1- 1915-
Volume(issue)/page/year: 27,1376,1942
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - guinea pig
- DOSE/DURATION :
- 930 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Behavioral - antipsychotic
Lungs, Thorax, or Respiration - dyspnea
- REFERENCE :
- JAPMA8 Journal of the American Pharmaceutical Association, Scientific
Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see
JPMSAE. Volume(issue)/page/year: 42,476,1953
碘阿芬酸 海关数据
中国海关编码：2918290000
- 概述：
- 2918290000 其他含酚基但不含其他含氧基羧酸及其酸酐、酰卤化物、过氧化物和过氧酸及它们的衍生物。监管条件:AB(入境货物通关单,出境货物通关单)。增值税率:17.0%。退税率:9.0%。最惠国关税:6.5%。普通关税:30.0%
- 申报要素：
- 品名, 成分含量, 用途
- 监管条件：
- A.入境货物通关单B.出境货物通关单
- 检验检疫：
- R.进口食品卫生监督检验S.出口食品卫生监督检验
- 摘要/Summary：
- HS: 2918290000 other carboxylic acids with phenol function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) VAT:17.0% MFN tariff:6.5% General tariff:30.0%
碘阿芬酸 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）:4.3
2.氢键供体数量:2
3.氢键受体数量:3
4.可旋转化学键数量:4
5.互变异构体数量:2
6.拓扑分子极性表面积:57.5
7.重原子数量:20
8.表面电荷:0
9.复杂度:319
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
