2,3-二氢-1H-咪唑并[1,2-b]吡唑

2,3-二氢-1H-咪唑并[1,2-b]吡唑 基本信息
CAS号 6714-29-0 分子式 C5H7N3
分子量 109.12900 精确质量  109.06400
PSA  29.85000 LogP  0.44660

基本信息 展开↓

CAS号:
6714-29-0
3D弹球模型:
立即前往扯扯看
分子式:
C5H7N3
分子量:
109.12900
中文名称:
2,3-二氢-1H-咪唑并[1,2-b]吡唑
英文名称:
3,5-dihydro-2H-imidazo[1,2-b]pyrazole
中文别名:
2,3-二氢-1H-咪唑并[1,2-b]吡唑
英文别名:
3,5-dihydro-2H-imidazo[1,2-b]pyrazole;
Imidazole-Pyrazole;
2,3-dihydro-1-H-imidazo<1,2,-6>pyrazole;
IMPY;
2,2-b]pyrazole;
imidazopyrazole
精确分子量/精确质量:
109.06400
极性分子表面积/PSA:
29.85000
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:
229-769-2
InChI:
The Key: KPMVHELZNRNSMN-UHFFFAOYSA-N

物化性质展开↓

密度:
1.439g/cm3
沸点:
267.984ºC at 760 mmHg
闪点:
115.873ºC
折射率:
1.739

安全信息展开↓

海关代码:
2933990090

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NJ5098950
CHEMICAL NAME :
1H-Imidazo(1,2-b)pyrazole, 2,3-dihydro-
CAS REGISTRY NUMBER :
6714-29-0
LAST UPDATED :
199612
DATA ITEMS CITED :
12
MOLECULAR FORMULA :
C5-H7-N3
MOLECULAR WEIGHT :
109.15
WISWESSER LINE NOTATION :
T55 ANN FM&TJ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
410 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
993 mg/kg
TOXIC EFFECTS :
Behavioral - altered sleep time (including change in righting reflex) Behavioral - changes in motor activity (specific assay) Behavioral - ataxia
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
400 mg/kg
TOXIC EFFECTS :
Behavioral - food intake (animal) Behavioral - ataxia Gastrointestinal - nausea or vomiting
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
500 mg/kg/5D-I
TOXIC EFFECTS :
Behavioral - food intake (animal) Gastrointestinal - hypermotility, diarrhea Blood - normocytic anemia
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
500 mg/kg/10D-I
TOXIC EFFECTS :
Blood - changes in erythrocyte (RBC) count
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Primate - monkey
DOSE/DURATION :
415 mg/kg/5D-I
TOXIC EFFECTS :
Liver - fatty liver degeneration Kidney, Ureter, Bladder - other changes Blood - hemorrhage

MUTATION DATA

TYPE OF TEST :
DNA inhibition
TEST SYSTEM :
Rodent - mouse Ascites tumor
DOSE/DURATION :
600 mg/kg
REFERENCE :
BCPCA6 Biochemical Pharmacology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.1- 1958- Volume(issue)/page/year: 20,2639,1971

海关数据查看详细

中国海关编码:2933990090

概述:
2933990090. 其他仅含氮杂原子的杂环化合物. 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:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. 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):-0.4

2.氢键供体数量:1

3.氢键受体数量:2

4.可旋转化学键数量:0

5.互变异构体数量:3

6.拓扑分子极性表面积:27.6

7.重原子数量:8

8.表面电荷:0

9.复杂度:159

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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