癸氟奋乃静

癸氟奋乃静 基本信息
CAS号 5002-47-1 分子式 C32H44F3N3O2S
分子量 591.77100 精确质量  591.31100
PSA  61.32000 LogP  7.94050

基本信息 展开↓

CAS号:
5002-47-1
3D弹球模型:
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分子式:
C32H44F3N3O2S
分子量:
591.77100
中文名称:
癸氟奋乃静
英文名称:
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl decanoate
中文别名:
癸氟奋乃静;
保利坤;
4-[3-[2-(三氟甲基)-10H-吩噻嗪-10-基]丙基]-1-哌嗪乙醇癸酸酯
英文别名:
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl decanoate;
Fluphenazine depot;
1-decanoyloxy-2-{4-[3-(2-trifluoromethyl-phenothiazin-10-yl)-propyl]-piperazin-1-yl}-ethane;
Modecate;
Fluphenaline decanoate;
Fluphenazindecanoat;
Moditen-depo;
Fluorophenazine decanoate;
Dapotum D;
Fluphenazine decanoate;
fluphenazine O-decanoate;
Flufenazine decanoate;
Fluphenazindecanat;
Moditen depot
精确分子量/精确质量:
591.31100
极性分子表面积/PSA:
61.32000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
EINECS:
225-672-4
InChI:
InChI=1/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3

物化性质展开↓

密度:
1.149 g/cm3
沸点:
658.1ºCat 760 mmHg
闪点:
351.8ºC
折射率:
1.537

安全信息展开↓

包装等级:
II
风险类别:
6.1(a)
海关代码:
3003909090

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
HE0525000
CHEMICAL NAME :
Decanoic acid, 2-(4-(3-(2-(trifluoromethyl)phenothiazin-10-yl)propyl )- 1-piperazinyl)ethyl ester
CAS REGISTRY NUMBER :
5002-47-1
LAST UPDATED :
199612
DATA ITEMS CITED :
16
MOLECULAR FORMULA :
C32-H44-F3-N3-O2-S
MOLECULAR WEIGHT :
591.85
WISWESSER LINE NOTATION :
T C666 BN ISJ EXFFF B3- AT6N DNTJ D2OV9

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
46 mg/kg/5Y-I
TOXIC EFFECTS :
Behavioral - muscle contraction or spasticity
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Human
DOSE/DURATION :
179 ug/kg
TOXIC EFFECTS :
Behavioral - antipsychotic
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
21 mg/kg/6D-I
TOXIC EFFECTS :
Cardiac - pulse rate Gastrointestinal - changes in structure or function of salivary glands Nutritional and Gross Metabolic - body temperature decrease
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
1071 ug/kg/12D-I
TOXIC EFFECTS :
Behavioral - ataxia Lungs, Thorax, or Respiration - dyspnea Skin and Appendages - sweating
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
19 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - effect, not otherwise specified Lungs, Thorax, or Respiration - respiratory depression Nutritional and Gross Metabolic - body temperature decrease
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
576 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - effect, not otherwise specified Behavioral - altered sleep time (including change in righting reflex) Skin and Appendages - hair
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
60 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - effect, not otherwise specified Behavioral - altered sleep time (including change in righting reflex) Skin and Appendages - hair
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
46 mg/kg/52W-I
TOXIC EFFECTS :
Liver - changes in liver weight Kidney, Ureter, Bladder - other changes in urine composition Nutritional and Gross Metabolic - weight loss or decreased weight gain
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
82 mg/kg/52W-I
TOXIC EFFECTS :
Blood - normocytic anemia Blood - changes in bone marrow (not otherwise specified) Related to Chronic Data - changes in prostate weight
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intramuscular
DOSE :
230 mg/kg
SEX/DURATION :
male 4 week(s) pre-mating female 2 week(s) pre-mating female 1-7 day(s) after conception
TOXIC EFFECTS :
Reproductive - Maternal Effects - menstrual cycle changes or disorders
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intramuscular
DOSE :
5 mg/kg
SEX/DURATION :
female 17 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - stillbirth Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive) Reproductive - Effects on Newborn - weaning or lactation index (e.g., # alive at weaning per # alive at day 4)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intramuscular
DOSE :
25 mg/kg
SEX/DURATION :
female 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 - Effects on Newborn - growth statistics (e.g.%, reduced weight gain) Reproductive - Effects on Newborn - delayed effects
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intramuscular
DOSE :
5 mg/kg
SEX/DURATION :
female 7 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - sex ratio

MUTATION DATA

TEST SYSTEM :
Rodent - rat
DOSE/DURATION :
20 mg/kg/12W (Intermittent)
REFERENCE :
MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 244,331,1990 *** REVIEWS *** TOXICOLOGY REVIEW ABPYBL Advances in Biochemical Psychopharmacology. (Raven Press, 1185 Ave. of the Americas, New York, NY 10036) V.1- 1969- Volume(issue)/page/year: 9,301,1974 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X5576 No. of Facilities: 16 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 794 (estimated) No. of Female Employees: 419 (estimated)

分子结构与计算化学数据展开↓

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:0

3.氢键受体数量:9

4.可旋转化学键数量:16

5.互变异构体数量:无

6.拓扑分子极性表面积:61.3

7.重原子数量:41

8.表面电荷:0

9.复杂度:765

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

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