1-[(2,3-二氢-1,4-苯并二噁英-2-基)甲基]piperidinium氯化物

1-[(2,3-二氢-1,4-苯并二噁英-2-基)甲基]piperidinium氯化物 基本信息
CAS号 135-87-5 分子式 C14H20ClNO2
分子量 269.76700 精确质量  269.11800
PSA  21.70000 LogP  3.05220

基本信息 展开↓

CAS号:
135-87-5
分子式:
C14H20ClNO2
分子量:
269.76700
中文名称:
1-[(2,3-二氢-1,4-苯并二噁英-2-基)甲基]piperidinium氯化物
英文名称:
1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidinium chloride
中文别名:
1-[(2,3-二氢-1,4-苯并二噁英-2-基)甲基]piperidinium氯化物;
1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidinium chloride
英文别名:
1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidinium chloride;
Benodaine hydrochloride;
933F Hydrochloride;
1,4-Benzodioxan,2-(1-piperidylmethyl)-,hydrochloride;
933F;
2-(1-Piperidylmethyl)-1,4-benzodioxan hydrochloride;
Benzodioxane hydrochloride;
2-Piperidinomethyl-1,4-benzodioxan hydrochloride;
1-(1,4-Benzodioxan-2-ylmethyl)piperidine hydrochloride
精确分子量/精确质量:
269.11800
极性分子表面积/PSA:
21.70000
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:
205-222-3

物化性质展开↓

密度:
1.113g/cm3
沸点:
331.5ºC at 760mmHg
闪点:
118.1ºC
蒸汽压:
0.000155mmHg at 25°C
存储条件/存储方法:
通风低温干燥

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TM4550000
CHEMICAL NAME :
Piperidine, 1-(1,4-benzodioxan-2-ylmethyl)-, hydrochloride
CAS REGISTRY NUMBER :
135-87-5
LAST UPDATED :
199509
DATA ITEMS CITED :
6
MOLECULAR FORMULA :
C14-H19-N-O2.Cl-H
MOLECULAR WEIGHT :
269.80
WISWESSER LINE NOTATION :
T66 BO EOT&J C1- AT6NTJ &GH

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
502 mg/kg
TOXIC EFFECTS :
Behavioral - tremor Behavioral - convulsions or effect on seizure threshold Behavioral - excitement
REFERENCE :
JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 48,409,1959
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
175 mg/kg
TOXIC EFFECTS :
Behavioral - tremor Behavioral - convulsions or effect on seizure threshold Behavioral - excitement
REFERENCE :
JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 48,409,1959
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
500 mg/kg
TOXIC EFFECTS :
Behavioral - analgesia
REFERENCE :
THERAP Therapie. (Doin, Editeurs, 8, Place de l'Odeon, F-75006 Paris, France) V.1- 1946- Volume(issue)/page/year: 13,17,1958
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 :
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: 105,221,1956 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
735 mg/kg
SEX/DURATION :
female 3-9 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 :
PSEBAA Proceedings of the Society for Experimental Biology and Medicine. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1903/04- Volume(issue)/page/year: 100,555,1959
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intramuscular
DOSE :
250 mg/kg
SEX/DURATION :
female 5 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 :
PSEBAA Proceedings of the Society for Experimental Biology and Medicine. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1903/04- Volume(issue)/page/year: 100,555,1959
毒理学数据:

口服-小鼠 LD50; 502 毫克/公斤; 腹腔-小鼠 LD50: 175 毫克/公斤。

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:66.34

2、  摩尔体积(cm3/mol):209.4

3、  等张比容(90.2K):528.3

4、  表面张力(dyne/cm):40.4

5、  极化率(10-24cm3):26.30

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