非尼拉朵

非尼拉朵 基本信息
CAS号 553-69-5 分子式 C13H14N2O
分子量 214.26300 精确质量  214.11100
PSA  45.15000 LogP  2.30010

基本信息 展开↓

CAS号:
553-69-5
3D弹球模型:
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分子式:
C13H14N2O
分子量:
214.26300
中文名称:
非尼拉朵
英文名称:
PHENYRAMIDOL
中文别名:
非尼拉朵;
非尼啶醇
英文别名:
PHENYRAMIDOL;
Miodar;
Vilexin;
1-phenyl-2-pyridin-2-ylamino-ethanol;
Analexin;
Cabral;
Evasprine;
MJ 505;
IN 511;
Abbolexin;
Bonapar;
Evasprin
精确分子量/精确质量:
214.11100
极性分子表面积/PSA:
45.15000
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:
209-044-7
InChI:
The Key: ZEAJXCPGHPJVNP-UHFFFAOYSA-N

物化性质展开↓

密度:
1.206g/cm3
沸点:
383.2ºC at 760mmHg
闪点:
185.5ºC
折射率:
1.647

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DP1050000
CHEMICAL NAME :
Benzyl alcohol, alpha-((2-pyridylamino)methyl)-
CAS REGISTRY NUMBER :
553-69-5
BEILSTEIN REFERENCE NO. :
0169969
LAST UPDATED :
199706
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C13-H14-N2-O
MOLECULAR WEIGHT :
214.29
WISWESSER LINE NOTATION :
T6NJ BM1YQR

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 :
756 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - antipsychotic Lungs, Thorax, or Respiration - other changes
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: 130,280,1961
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1850 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: 103,245,1964
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
355 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - antipsychotic Lungs, Thorax, or Respiration - other changes
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: 141,83,1963
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
405 mg/kg
TOXIC EFFECTS :
Behavioral - anticonvulsant
REFERENCE :
APTOA6 Acta Pharmacologica et Toxicologica. (Copenhagen, Denmark) V.1-59, 1945-86. For publisher information, see PHTOEH Volume(issue)/page/year: 19,247,1962
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
124 mg/kg
TOXIC EFFECTS :
Lungs, Thorax, or Respiration - other changes
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: 141,83,1963

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):2

2.氢键供体数量:2

3.氢键受体数量:3

4.可旋转化学键数量:4

5.互变异构体数量:2

6.拓扑分子极性表面积:45.2

7.重原子数量:16

8.表面电荷:0

9.复杂度:192

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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