喷他脒

喷他脒 基本信息
CAS号 100-33-4 分子式 C19H24N4O2
分子量 340.41900 精确质量  340.19000
PSA  118.20000 LogP  4.48290

基本信息 展开↓

CAS号:
100-33-4
3D弹球模型:
立即前往扯扯看
分子式:
C19H24N4O2
分子量:
340.41900
中文名称:
喷他脒
英文名称:
pentamidine
中文别名:
喷他脒;
4,4'-二脒基二苯氧基戊烷
英文别名:
pentamidine;
Pentamidine;
4,4'-(Pentane-1,5-diylbis(oxy))dibenzimidamide
精确分子量/精确质量:
340.19000
极性分子表面积/PSA:
118.20000
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:
202-841-0
InChI:
The Key: XDRYMKDFEDOLFX-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
橙色固体
密度:
1.2g/cm3
熔点:
186ºC (dec.)
沸点:
539.4ºC at 760mmHg
闪点:
280ºC
蒸汽压:
1.06E-11mmHg at 25°C
其它信息:

1.熔点(℃):186。

安全信息展开↓

包装等级:
III
风险类别:
6.1(b)
海关代码:
2925290090

合成路线查看所有的合成路线

  • 767-00-0

    4-羟基苯甲腈

  • 100-33-4

    喷他脒

  • 7467-71-2

    4-[5-(4-cyanophenoxy)pentoxy]benzonitrile

  • 100-33-4

    喷他脒

  • 111-24-0

    二溴戊烷

  • 100-33-4

    喷他脒

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
CV6475000
CHEMICAL NAME :
Benzamidine, 4,4'-(pentamethylenedioxy)di-
CAS REGISTRY NUMBER :
100-33-4
BEILSTEIN REFERENCE NO. :
3159790
LAST UPDATED :
199612
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C19-H24-N4-O2
MOLECULAR WEIGHT :
340.47
WISWESSER LINE NOTATION :
MUYZR DO5OR DYZUM

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
28 mg/kg/1W-I
TOXIC EFFECTS :
Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Nutritional and Gross Metabolic - body temperature increase
REFERENCE :
AIMDAP Archives of Internal Medicine. (AMA, 535 N. Dearborn St., Chicago, IL 60610) V.1- 1908- Volume(issue)/page/year: 145,2247,1985
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Parenteral
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
4 mg/kg/3D
TOXIC EFFECTS :
Behavioral - general anesthetic Behavioral - convulsions or effect on seizure threshold Nutritional and Gross Metabolic - body temperature increase
REFERENCE :
LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 246,338,1944
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Parenteral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
4 mg/kg
TOXIC EFFECTS :
Endocrine - hypoglycemia
REFERENCE :
AIMEAS Annals of Internal Medicine. (American College of Physicians, 4200 Pine St., Philadelphia, PA 19104) V.1- 1927- Volume(issue)/page/year: 99,128,1983
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
50 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 18,794,1975
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Mammal - species unspecified
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
BSCFAS Bulletin de la Societe Chimique de France. (CDR-Centrale des Revues, 11, rue Gossin, F-92543 Montrouge Cedex, France) V.1- 1864- Volume(issue)/page/year: -,376,1968

海关数据查看详细

中国海关编码:2925290090

概述:
2925290090 其他亚胺及其衍生物,以及它们的盐。监管条件:无。增值税率:17.0%。退税率:9.0%。最惠国关税:6.5%。普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2925290090 other imines and their derivatives; salts thereof。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:6.5%。General tariff:30.0%

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:95.45

2、  摩尔体积(cm3/mol):95.45

3、  等张比容(90.2K):745.3

4、  表面张力(dyne/cm):745.3

5、  极化率(10-24cm3):37.83

计算化学数据


1.疏水参数计算参考值(XlogP):2.6

2.氢键供体数量:4

3.氢键受体数量:4

4.可旋转化学键数量:10

5.互变异构体数量:无

6.拓扑分子极性表面积118

7.重原子数量:25

8.表面电荷:0

9.复杂度:376

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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