羟嗪

羟嗪 基本信息
CAS号 68-88-2 分子式 C21H27ClN2O2
分子量 374.90400 精确质量  374.17600
PSA  35.94000 LogP  2.93170

等价的CAS号:

68-88-2,147152-22-5,147152-23-6

基本信息 展开↓

CAS号:
68-88-2
3D弹球模型:
立即前往扯扯看
分子式:
C21H27ClN2O2
分子量:
374.90400
中文名称:
羟嗪
英文名称:
hydroxyzine
中文别名:
羟嗪;
安泰乐;
2-[2-[4-(4-氯苯基)苯甲基-1-哌嗪基]乙氧基]-乙醇
英文别名:
hydroxyzine;
Hydroxyzine;
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol
精确分子量/精确质量:
374.17600
极性分子表面积/PSA:
35.94000
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:
200-693-1
InChI:
The Key: ZQDWXGKKHFNSQK-UHFFFAOYSA-N

物化性质展开↓

熔点:
190°C
沸点:
220 (0.5 torr)
水溶解性:
< 700 MG/ML

安全信息展开↓

海关代码:
2933599090
危险类别码:
R11:Highly Flammable. R20/22:Harmful by inhalation and if swallowed . R35:Causes severe burns.
安全说明:
S3:Keep in a cool place . S16:Keep away from sources of ignition - No smoking . S23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) . S26:In case of contact with eyes, rinse immediately with plenty of water a

合成路线查看所有的合成路线

  • 75-21-8

    环氧乙烷

  • 68-88-2

    羟嗪

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
KK2275000
CHEMICAL NAME :
Ethanol, 2-(2-(4-(p-chloro-alpha-phenylbenzyl)-1-piperazinyl)e thoxy)-
CAS REGISTRY NUMBER :
68-88-2
BEILSTEIN REFERENCE NO. :
0321392
LAST UPDATED :
199612
DATA ITEMS CITED :
11
MOLECULAR FORMULA :
C21-H27-Cl-N2-O2
MOLECULAR WEIGHT :
374.95
WISWESSER LINE NOTATION :
T6N DNTJ AYR&R D6& D2O2Q

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 :
840 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CHTPBA Chimica Therapeutica. (Paris, France) V.1-8, 1965-73. For publisher information, see EJMCA5. Volume(issue)/page/year: 3,210,1968
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
160 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CHTPBA Chimica Therapeutica. (Paris, France) V.1-8, 1965-73. For publisher information, see EJMCA5. Volume(issue)/page/year: 3,210,1968
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
45 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ANPBAZ Acta Neurologia et Psychiatrica Belgica. (Brussels, Belgium) V.48-69, 1948-69. For publisher information, see ANUBBR. Volume(issue)/page/year: 61,669,1961
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 :
CHTPBA Chimica Therapeutica. (Paris, France) V.1-8, 1965-73. For publisher information, see EJMCA5. Volume(issue)/page/year: 3,210,1968
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
81300 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
DPHFAK Dissertationes Pharmaceuticae et Pharmacologicae. (Warsaw, Poland) V.18-24, 1966-72. For publisher information, see PJPPAA. Volume(issue)/page/year: 23,281,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
137 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
27ZQAG "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972 Volume(issue)/page/year: -,237,1972 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
400 mg/kg
SEX/DURATION :
female 13-16 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - homeostasis
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 17,67,1970
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Unreported
DOSE :
40 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
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
350 mg/kg
SEX/DURATION :
female 15-21 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Specific Developmental Abnormalities - musculoskeletal system
REFERENCE :
28QFAD "Laboratory Animals in Drug Testing, Symposium of the 5th International Committee on Laboratory Animals, Hanover, 1972," Speigel, A. ed., Stuttgart, Fed. Rep. Ger., Gustav Fischer Verlag, 1973 Volume(issue)/page/year: -,233,1973
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1500 mg/kg
SEX/DURATION :
female 1-60 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - stillbirth
REFERENCE :
28QFAD "Laboratory Animals in Drug Testing, Symposium of the 5th International Committee on Laboratory Animals, Hanover, 1972," Speigel, A. ed., Stuttgart, Fed. Rep. Ger., Gustav Fischer Verlag, 1973 Volume(issue)/page/year: -,233,1973 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X6151 No. of Facilities: 52 (estimated) No. of Industries: 1 No. of Occupations: 3 No. of Employees: 1362 (estimated) No. of Female Employees: 719 (estimated)

海关数据查看详细

中国海关编码:2933599090

概述:
2933599090. 其他结构上有嘧啶环的化合物(包括其他结构上有哌嗪环的化合物. 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, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933599090. other compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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:1

3.氢键受体数量:4

4.可旋转化学键数量:8

5.互变异构体数量:无

6.拓扑分子极性表面积35.9

7.重原子数量:26

8.表面电荷:0

9.复杂度:376

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

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