6-氨基-2-(氟甲基)-3-(2-甲基苯基)-4-(3H)-1,3-二氮杂萘酮

6-氨基-2-(氟甲基)-3-(2-甲基苯基)-4-(3H)-1,3-二氮杂萘酮 基本信息
CAS号 58-38-8 分子式 C20H24ClN3S
分子量 373.94300 精确质量 　373.13800
PSA 　35.02000 LogP 　4.52100
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
58-38-8
3D弹球模型：
立即前往扯扯看
分子式：
C20H24ClN3S
分子量：
373.94300
中文名称：
6-氨基-2-(氟甲基)-3-(2-甲基苯基)-4-(3H)-1,3-二氮杂萘酮
英文名称：
prochlorperazine
中文别名：
6-氨基-2-(氟甲基)-3-(2-甲基苯基)-4-(3H)-1,3-二氮杂萘酮;
4-[3-(2氯吩噻嗪-10-基)丙基]-1-呱嗪乙醇;
奋乃静;
过二苯嗪;
2-氯-10-[3-(4-甲基哌嗪-1-基)丙基]吩噻嗪
英文别名：
prochlorperazine;
RP-6140;
Temetid;
Prochlorperazine;
proclorperazine;
Eskatrol;
Capazine;
6140 RP;
Emelent;
skf4657;
Nipodal
精确分子量/精确质量：
373.13800
极性分子表面积/PSA：
35.02000
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：
200-379-4
InChI：
The Key: WIKYUJGCLQQFNW-UHFFFAOYSA-N

生产制备方法及用途展开↓

制备方法

N-(2-羟乙基)哌嗪与1,3-溴氯丙烷缩合得到1-(3-氯丙基)-4-(2-羟乙基)哌嗪。然后,将其与2-氯吩噻嗪缩合,制得奋乃静粗品。用乙酸乙酯重结晶,即得成品。

用途简介

用于治疗急慢性精神分裂症

物化性质展开↓

外观与性状：
透明淡黄色粘性液体
密度：
1.217g/cm3
熔点：
228 °C
沸点：
524.8ºC at 760mmHg
闪点：
271.2ºC
其它信息：

1.熔点（℃）：228。.

安全信息展开↓

包装等级：
II
风险类别：
8
海关代码：
29159020
WGK_Germany：
3
德国有关水污染物质的分类清单
安全说明：
S26-S36/37/39-S45-S38-S28A-S36-S16

合成路线查看所有的合成路线

  • 92-39-7

    2-氯吩噻嗪

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  • 2031-23-4

    1-(3-氯丙基)-4-甲基哌嗪二盐酸盐

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  • 58-38-8

    6-氨基-2-(氟甲基)-3-(2-甲基苯基)-4-(3H)-1,3-二氮杂萘酮

  • 109-01-3

    N-甲基哌嗪

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  • 2765-59-5

    2-氯-10-(3-氯丙基)-10H-吩噻嗪

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  • 58-38-8

    6-氨基-2-(氟甲基)-3-(2-甲基苯基)-4-(3H)-1,3-二氮杂萘酮

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
SO2700000
CHEMICAL NAME :
Phenothiazine, 2-chloro-10-(3-(4-methyl-1-piperazinyl)propyl)-
CAS REGISTRY NUMBER :
58-38-8
LAST UPDATED :
199712
DATA ITEMS CITED :
22
MOLECULAR FORMULA :
C20-H24-Cl-N3-S
MOLECULAR WEIGHT :
373.98
WISWESSER LINE NOTATION :
T C666 BN ISJ EG B3- AT6N DNTJ D1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - child
DOSE/DURATION :
2 mg/kg/24H-I
TOXIC EFFECTS :
Peripheral Nerve and Sensation - flaccid paralysis without anesthesia (usually neuromuscular blockage)
REFERENCE :
AEMED3 Annals of Emergency Medicine. (American College of Emergency Physicians, 1125 Executive Circle, Irving, TX 75038) Volume(issue)/page/year: 30,234,1997
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human
DOSE/DURATION :
560 ug/kg/10H-I
TOXIC EFFECTS :
Behavioral - headache Vascular - BP elevation not characterized in autonomic section
REFERENCE :
NEJMAG New England Journal of Medicine. (Massachusetts Medical Soc., 10 Shattuck St., Boston, MA 02115) V.198- 1928- Volume(issue)/page/year: 312,1125,1985
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
4500 ug/kg/3D-I
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia
REFERENCE :
BJCPAT British Journal of Clinical Practice. (Medical News Group, 1 Bedford St., London WC2E 9HD, UK) V.10(10)- 1956- Volume(issue)/page/year: 28,201,1974
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1800 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
27ZIAQ "Drug Dosages in Laboratory Animals - A Handbook," Rev. ed., Barnes, C.D., and L.G. Eltherington, Berkeley, Univ. of California Press, 1973 Volume(issue)/page/year: -,213,1973
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
400 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FATOAO Farmakologiya i Toksikologiya (Moscow). For English translation, see PHTXA6 and RPTOAN. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.2- 1939- Volume(issue)/page/year: 24,136,1961
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>20 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 120,450,1959
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
400 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,722,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
120 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CRSBAW Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. (SPPIF, B.P.22, F-41353 Vineuil, France) V.1- 1849- Volume(issue)/page/year: 152,1371,1958
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
350 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PSYPAG Psychopharmacologia (Berlin). (Berlin, Ger.) V.1-46, 1959-76. For publisher information, see PSCHDL. Volume(issue)/page/year: 2,209,1961
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
85 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CKFRAY Ceskoslovenska Farmacie. (PNS-Ustredni Expedice a Dovoz Tisku, Kafkova 19, 160 00 Prague 6, Czechoslovakia) V.1- 1952- Volume(issue)/page/year: 16,255,1967
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
102 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
27ZIAQ "Drug Dosages in Laboratory Animals - A Handbook," Rev. ed., Barnes, C.D., and L.G. Eltherington, Berkeley, Univ. of California Press, 1973 Volume(issue)/page/year: -,213,1973
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
27ZIAQ "Drug Dosages in Laboratory Animals - A Handbook," Rev. ed., Barnes, C.D., and L.G. Eltherington, Berkeley, Univ. of California Press, 1973 Volume(issue)/page/year: -,213,1973
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
>5 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 120,450,1959 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
20400 ug/kg
SEX/DURATION :
female 51 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Effects on Newborn - behavioral
REFERENCE :
PSYPAG Psychopharmacologia (Berlin). (Berlin, Ger.) V.1-46, 1959-76. For publisher information, see PSCHDL. Volume(issue)/page/year: 16,5,1969
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Parenteral
DOSE :
80 mg/kg
SEX/DURATION :
female 1-8 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)
REFERENCE :
15QWAW "Agents Affecting Fertility, a Symposium, 1964," Austin, C.R., and J.S. Perry, eds., Boston, Little, Brown & Co., 1965 Volume(issue)/page/year: -,290,1965
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
100 mg/kg
SEX/DURATION :
female 10 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetal death
REFERENCE :
CAJPBD Proceedings of the Congenital Anomalies Research Association of Japan. (Kyoto, Japan) No.1- 1961- Volume(issue)/page/year: 3,2,1963
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Unreported
DOSE :
4 mg/kg
SEX/DURATION :
female 1 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Fertility - other measures of fertility
REFERENCE :
FESTAS Fertility and Sterility. (American Fertility Soc., 608 13th Ave. S, Birmingham, AL 35282) V.1- 1950- Volume(issue)/page/year: 12,346,1961 *** REVIEWS *** TOXICOLOGY REVIEW JMSCA9 Journal of Mental Science. (London, UK) V.4-108, 1857-1962. For publisher information, see BJPYAJ. Volume(issue)/page/year: 106,755,1960 TOXICOLOGY REVIEW IDPYAK Industrial Pharmacology. (Mount Kisco, NY) V.1-3, 1974-79. Discontinued. Volume(issue)/page/year: 1,203,1974 TOXICOLOGY REVIEW ADVPA3 Advances in Pharmacology. (New York, NY) V.1-6, 1962-68. For publisher information, see AVPCAQ. Volume(issue)/page/year: 4,263,1966 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - M1048 No. of Facilities: 58 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 230 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - M1048 No. of Facilities: 134 (estimated) No. of Industries: 1 No. of Occupations: 4 No. of Employees: 7332 (estimated) No. of Female Employees: 6544 (estimated)

分子结构与计算化学数据展开↓

分子结构数据

1、  摩尔折射率：108.06

2、  摩尔体积（cm3/mol）：307.2

3、  等张比容（90.2K）：803.9

4、  表面张力（dyne/cm）：46.8

5、  极化率（10-24cm3）：42.84

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:4

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积35

7.重原子数量:25

8.表面电荷:0

9.复杂度:429

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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