尼噻吖

尼噻吖 基本信息
CAS号 139-94-6 分子式 C6H8N4O3S
分子量 216.21800 精确质量  216.03200
PSA  128.08000 LogP  2.17980

基本信息 展开↓

CAS号:
139-94-6
3D弹球模型:
立即前往扯扯看
分子式:
C6H8N4O3S
分子量:
216.21800
中文名称:
尼噻吖
英文名称:
1-ethyl-3-(5-nitro-1,3-thiazol-2-yl)urea
中文别名:
尼噻吖;
1-乙基-3-(5-硝基噻唑-2-基)脲
英文别名:
1-ethyl-3-(5-nitro-1,3-thiazol-2-yl)urea;
Hepzide 30;
Hepzide;
N-Aethyl-N'-(5-nitro-thiazol-2-yl)-harnstoff;
1-Ethyl-3-(5-nitro-2-thiazolyl)harnstoff;
Nithiazid;
Nithiazide;
1-Ethyl-3-(5-nitrothiazol-2-yl)urea;
N-ethyl-N'-(5-nitro-thiazol-2-yl)-urea
精确分子量/精确质量:
216.03200
极性分子表面积/PSA:
128.08000
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:
205-387-1
InChI:
The Key: FQSUTLQHSDLLAN-UHFFFAOYSA-N

物化性质展开↓

密度:
1.518g/cm3
熔点:
228ºC
折射率:
1.647

安全信息展开↓

海关代码:
2934100090

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
YT3500000
CHEMICAL NAME :
Urea, 1-ethyl-3-(5-nitro-2-thiazolyl)-
CAS REGISTRY NUMBER :
139-94-6
BEILSTEIN REFERENCE NO. :
0218168
LAST UPDATED :
199612
DATA ITEMS CITED :
9
MOLECULAR FORMULA :
C6-H8-N4-O3-S
MOLECULAR WEIGHT :
216.24
WISWESSER LINE NOTATION :
T5N CSJ BMVM2 ENW

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 :
2150 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
41 gm/kg/94W-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Skin and Appendages - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
395 gm/kg/94W-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors

MUTATION DATA

TYPE OF TEST :
Mutation in microorganisms
TEST SYSTEM :
Bacteria - Salmonella typhimurium
DOSE/DURATION :
75 ug/plate
REFERENCE :
ENMUDM Environmental Mutagenesis. (New York, NY) V.1-9, 1979-87. For publisher information, see EMMUEG. Volume(issue)/page/year: 5(Suppl 1),3,1983 *** REVIEWS *** IARC Cancer Review:Animal Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 31,179,1983 IARC Cancer Review:Human No Adequate Data IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 31,179,1983 IARC Cancer Review:Group 3 IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,56,1987

海关数据查看详细

中国海关编码:2934100090

概述:
2934100090. 结构上含有一个非稠合噻唑环的化合物(不论是否氢化). 增值税率:17.0%. 退税率:9.0%. 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
摘要/Summary:
2934100090 other compounds containing an unfused thiazole ring (whether or not hydrogenated) in the structure VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:20.0%

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:51.77

2、  摩尔体积(cm3/mol):142.3

3、  等张比容(90.2K):411.5

4、  表面张力(dyne/cm):69.7

5、  极化率(10-24cm3):20.52

计算化学数据


1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:2

3.氢键受体数量:5

4.可旋转化学键数量:2

5.互变异构体数量:5

6.拓扑分子极性表面积128

7.重原子数量:14

8.表面电荷:0

9.复杂度:232

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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