盐酸氯普鲁卡因

盐酸氯普鲁卡因 基本信息
CAS号 3858-89-7 分子式 C13H20Cl2N2O2
分子量 307.21600 精确质量  306.09000
PSA  41.57000 LogP  3.62590

基本信息 展开↓

CAS号:
3858-89-7
3D弹球模型:
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分子式:
C13H20Cl2N2O2
分子量:
307.21600
中文名称:
盐酸氯普鲁卡因
英文名称:
chloroprocaine hydrochloride
中文别名:
盐酸氯普鲁卡因;
4-氨基-2-氯苯甲酸 2-(二乙氨基)乙酯盐酸盐;
纳塞卡因
英文别名:
chloroprocaine hydrochloride;
Chloroprocaine Hcl;
UNII-LT7Z1YW11H;
2-diethylaminoethyl 4-amino-2-chlorobenzoate hydrochloride;
Chloroprocaine HCl;
Chlorprocainchlorid;
2-(diethylamino)ethyl 4-amino-2-chlorobenzoate,hydrochloride;
Chloroprocaine hydrochloride
精确分子量/精确质量:
306.09000
极性分子表面积/PSA:
41.57000
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:
223-371-2
InChI:
InChI=1/C13H19ClN2O2.ClH/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14;/h5-6,9H,3-4,7-8,15H2,1-2H3;1H

物化性质展开↓

外观与性状:
白色结晶粉末
熔点:
176ºC
沸点:
402.6ºC at 760 mmHg
闪点:
197.3°C

合成路线查看所有的合成路线

  • 2457-76-3

    4-氨基-2-氯苯甲酸

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  • 14426-20-1

    N,N-二乙基乙醇胺盐酸盐

  • 3858-89-7

    盐酸氯普鲁卡因

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DG1575200
CHEMICAL NAME :
Benzoic acid, 4-amino-2-chloro-, 2-(diethylamino)ethyl ester, hydrochloride
CAS REGISTRY NUMBER :
3858-89-7
LAST UPDATED :
199504
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C13-H19-Cl-N2-O2.Cl-H
MOLECULAR WEIGHT :
307.25
WISWESSER LINE NOTATION :
ZR CG DVO2N2&2 &GH

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraspinal
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
9677 ug/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - coma Vascular - BP lowering not characterized in autonomic section
REFERENCE :
AACRAT Anesthesia and Analgesia (New York). (Elsevier Science Pub. Co., Inc., 52 Vanderbilt Ave., New York, NY 10017) V.36- 1957- Volume(issue)/page/year: 66,677,1987
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
266 mg/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - local anesthetic Behavioral - convulsions or effect on seizure threshold
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 54,501,1980
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
700 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
YKKZAJ Yakugaku Zasshi. Journal of Pharmacy. (Nippon Yakugakkai, 2-12-15 Shibuya, Shibuya-ku, Tokyo 150, Japan) No.1- 1881- Volume(issue)/page/year: 75,215,1955
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
65 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JMPCAS Journal of Medicinal and Pharmaceutical Chemistry. (Washington, DC) V.1-5, 1959-62. For publisher information, see JMCMAR. Volume(issue)/page/year: 3,525,1961 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X5336 No. of Facilities: 9 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 166 (estimated) No. of Female Employees: 105 (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:2

3.氢键受体数量:4

4.可旋转化学键数量:7

5.互变异构体数量:3

6.拓扑分子极性表面积:55.6

7.重原子数量:19

8.表面电荷:0

9.复杂度:259

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:2

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