三氟哌丁苯
- 中文名称：
- 三氟哌丁苯
- 中文别名：
- 三氟哌利多;
三氟哌多
- 英文名称：
- 1-Butanone,1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl]-
- 英文别名：
- 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;
1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidyl]-butan-1-one;
Flumoperone;
Psychoperidol;
Trifluperidol;
Trifluoperidol;
Trisedil;
Triperidol;
1-(4-fluoro-phenyl)-4-[4-hydroxy-4-(3-trifluoromethyl-phenyl)-piperidin-1-yl]-butan-1-one;
Trisedyl;
Psicoperidol-R;
McN-JR-2498;
Psicoperidol
- CAS No.：
- 749-13-3
- 分 子 式：
-
C22H23F4NO2
- 分 子 量：
- 409.4171328
- 精确分子量：
- 409.16600
- PSA：
- 40.54000
- InChI：
- The Key: GPMXUUPHFNMNDH-UHFFFAOYSA-N3
- 分子结构式：
-
- SDS：
- 查看
三氟哌丁苯 物化性质
- 密度：
- 1.26g/cm3
- 沸点：
- 535.7ºC at 760 mmHg
- 闪点：
- 277.8ºC
- 折射率：
- 1.534
三氟哌丁苯 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- EU3500000
- CHEMICAL NAME :
- Butyrophenone,
4'-fluoro-4-(4-hydroxy-4-(alpha,alpha,alpha-trifluoro
-m-tolyl)piperidino)-
- CAS REGISTRY NUMBER :
- 749-13-3
- BEILSTEIN REFERENCE NO. :
- 1556208
- LAST UPDATED :
- 199706
- DATA ITEMS CITED :
- 15
- MOLECULAR FORMULA :
- C22-H23-F4-N-O2
- MOLECULAR WEIGHT :
- 409.46
- WISWESSER LINE NOTATION :
- T6NTJ A3VR DF& DQ DR CXFFF
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 :
- 140 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E.
First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year:
18,185,1971
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 150 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NTIS** National Technical Information Service. (Springfield, VA 22161)
Formerly U.S. Clearinghouse for Scientific & Technical Information.
Volume(issue)/page/year: AD691-490
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 70 mg/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - ptosis
Autonomic Nervous System - central sympatholytic
Behavioral - alteration of classical conditioning
- REFERENCE :
- MDCHAG Medicinal Chemistry: A Series of Monographs. (Academic Press, Inc.,
1 E. First St., Duluth, MN 55802) V.1- 1963- Volume(issue)/page/year:
4(2),199,1967
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 14 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: 11,932,1961
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 110 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity)
Behavioral - convulsions or effect on seizure threshold
Behavioral - excitement
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag,
Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951-
Volume(issue)/page/year: 24,1248,1974
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 50 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity)
Behavioral - convulsions or effect on seizure threshold
Behavioral - excitement
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag,
Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951-
Volume(issue)/page/year: 24,1248,1974
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 26 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: 11,932,1961
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- >80 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: 11,932,1961
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Primate - monkey
- DOSE/DURATION :
- >1250 ug/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: 11,932,1961
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Mammal - cat
- DOSE/DURATION :
- >2500 ug/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: 11,932,1961
** REPRODUCTIVE DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 75 mg/kg
- SEX/DURATION :
- female 10-12 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death,
e.g., stunted fetus)
Reproductive - Specific Developmental Abnormalities - craniofacial
(including nose and tongue)
- REFERENCE :
- TOIZAG Toho Igakkai Zasshi. Journal of Medical Society of Toho University.
(Toho Daigaku Igakkai, 21-16, Omori-nishi, 5-chome, Ota-ku, Tokyo 143,
Japan) V.1- 1954- Volume(issue)/page/year: 28,621,1981
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intramuscular
- DOSE :
- 8 mg/kg
- SEX/DURATION :
- female 10-13 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death,
e.g., stunted fetus)
- REFERENCE :
- SPERA2 Sperimentale. (Universita degli Studi Piazza San Marco, 4, 50121
Florence, Italy) V.50- 1896- Volume(issue)/page/year: 118,245,1968
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intramuscular
- DOSE :
- 16 mg/kg
- SEX/DURATION :
- female 10-13 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - craniofacial
(including nose and tongue)
- REFERENCE :
- SPERA2 Sperimentale. (Universita degli Studi Piazza San Marco, 4, 50121
Florence, Italy) V.50- 1896- Volume(issue)/page/year: 118,245,1968
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intramuscular
- DOSE :
- 64 mg/kg
- SEX/DURATION :
- female 10-13 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - stillbirth
- REFERENCE :
- SPERA2 Sperimentale. (Universita degli Studi Piazza San Marco, 4, 50121
Florence, Italy) V.50- 1896- Volume(issue)/page/year: 118,245,1968
*** REVIEWS ***
TOXICOLOGY REVIEW
IDPYAK Industrial Pharmacology. (Mount Kisco, NY) V.1-3, 1974-79.
Discontinued. Volume(issue)/page/year: 1,203,1974
三氟哌丁苯 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）:无
2.氢键供体数量:1
3.氢键受体数量:7
4.可旋转化学键数量:6
5.互变异构体数量:2
6.拓扑分子极性表面积:40.5
7.重原子数量:29
8.表面电荷:0
9.复杂度:537
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:0
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
