卡拉美芬

卡拉美芬 基本信息
CAS号 77-22-5 分子式 C18H27NO2
分子量 289.41200 精确质量  289.20400
PSA  29.54000 LogP  3.38340

基本信息 展开↓

CAS号:
77-22-5
3D弹球模型:
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分子式:
C18H27NO2
分子量:
289.41200
中文名称:
卡拉美芬
英文名称:
2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate
中文别名:
卡拉美芬;
卡拉米芬
英文别名:
2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;
Caramiphene [INN-French];
CYCLOPENTANECARBOXYLIC ACID,1-PHENYL-,2-(DIETHYLAMINO)ETHYL ESTER;
Caramiphenum [INN-Latin];
Pentaphen (pharmaceutical);
1-Phenyl-cyclopentan-1-carbonsaeure-<2-diethylamino-ethylester>;
1-Phenyl-cyclopentan-carbonsaeure-(1)-<2-diethylamino-ethylester>;
Parpanil;
Caramiphen;
EINECS 201-013-6;
Caramifenio [INN-Spanish];
1-phenyl-cyclopentanecarboxylic acid-(2-diethylamino-ethyl ester);
1-Phenyl-cyclopentancarbonsaeure-(2-diaethylamino-aethylester);
2-(Diethylamino)ethyl 1-phenylcyclopentanecarboxylate
精确分子量/精确质量:
289.20400
极性分子表面积/PSA:
29.54000
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:
201-013-6
InChI:
The Key: OFAIGZWCDGNZGT-UHFFFAOYSA-N

物化性质展开↓

密度:
1.038g/cm3
沸点:
392.1ºC at 760 mmHg
闪点:
124.8ºC
折射率:
1.523

合成路线查看所有的合成路线

  • 109-89-7

    二乙胺

  • 77-22-5

    卡拉美芬

  • 77-55-4

    1-苯基环戊烷羧酸

  • +

  • 100-35-6

    N,N-二乙基氯乙胺

  • 77-22-5

    卡拉美芬

  • 140-29-4

    氰化苄

  • 77-22-5

    卡拉美芬

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GY3700000
CHEMICAL NAME :
Cyclopentanecarboxylic acid, 1-phenyl-, 2-(diethylamino)ethyl ester
CAS REGISTRY NUMBER :
77-22-5
BEILSTEIN REFERENCE NO. :
2144901
LAST UPDATED :
199706
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C18-H27-N-O2
MOLECULAR WEIGHT :
289.46
WISWESSER LINE NOTATION :
L5TJ AVO2N2&2 AR

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
80 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
APPNAH Acta Physiologica et Pharmacologica Neerlandica. (Amsterdam, Netherlands) V.1-15, 1950-69. For publisher information, see EJPHAZ. Volume(issue)/page/year: 1,4,1950
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
180 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
BCFAAI Bollettino Chimico Farmaceutico. (Societa Editoriale Farmaceutica, Via Ausonio 12, 20123 Milan, Italy) V.33- 1894- Volume(issue)/page/year: 111,293,1972
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
365 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
HPPAAL Helvetica Physiologia et Pharmacologica Acta. (Basel, Switzerland) V.1-26, 1943-68. Discontinued. Volume(issue)/page/year: 16,277,1958
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
570 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
HPPAAL Helvetica Physiologia et Pharmacologica Acta. (Basel, Switzerland) V.1-26, 1943-68. Discontinued. Volume(issue)/page/year: 16,277,1958
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
67 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold
REFERENCE :
SMWOAS Schweizerische Medizinische Wochenschrift. (Schwabe & Co., Steintorst 13, 4010 Basel, Switzerland) V.50- 1920- Volume(issue)/page/year: 76,1282,1946

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):3.9

2.氢键供体数量:0

3.氢键受体数量:3

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:29.5

7.重原子数量:21

8.表面电荷:0

9.复杂度:313

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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