3-(2-硝基-1H-咪唑-1-基)-1,2-丙二醇

3-(2-硝基-1H-咪唑-1-基)-1,2-丙二醇 基本信息
CAS号 13551-92-3 分子式 C6H9N3O4
分子量 187.15300 精确质量 　187.05900
PSA 　104.10000 LogP 　-0.33230
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目录
基本信息 物化性质 安全信息 合成路线 毒性 海关数据 上下游

基本信息 展开↓

CAS号：
13551-92-3
3D弹球模型：
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分子式：
C6H9N3O4
分子量：
187.15300
中文名称：
3-(2-硝基-1H-咪唑-1-基)-1,2-丙二醇
英文名称：
3-(2-nitroimidazol-1-yl)propane-1,2-diol
中文别名：
3-(2-硝基-1H-咪唑-1-基)-1,2-丙二醇;
3-(2-硝基-1H-咪唑基-1-基)丙烷-1,2-二醇
英文别名：
3-(2-nitroimidazol-1-yl)propane-1,2-diol;
2-Hydroxy-3-(2-nitro-1-imidazolyl)-propanol;
Desmethylmisonidazole;
EINECS 236-932-1;
3-(2-Nitro-1H-imidazol-1-yl)propane-1,2-diol;
1-(2-nitro-1-imidazolyl)-3-hydroxypropanol;
Ro 5-9963;
O-Desmethyl-misonidazole;
3-(2-nitro-imidazol-1-yl)-propane-1,2-diol;
3-(2-Nitro-I-imidazolyl)-1,2-propanediol;
1-(2,3-dihydroxypropyl)-2-nitroimidazole;
Demethylmisonidazole
精确分子量/精确质量：
187.05900
极性分子表面积/PSA：
104.10000
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：
236-932-1
InChI：
The Key: NUGLIYXAARVRPQ-UHFFFAOYSA-N

物化性质展开↓

密度：
1.61g/cm3
沸点：
521.5ºC at 760mmHg
闪点：
269.2ºC
折射率：
1.643
蒸汽压：
1.05E-11mmHg at 25°C

安全信息展开↓

海关代码：
2933290090

合成路线查看所有的合成路线

  • 527-73-1

    2-硝基咪唑

  • +

  • 556-52-5

    (±)-环氧丙醇

  • →

    ~44%

  • 13551-92-3

    3-(2-硝基-1H-咪唑-1-基)-1,2-丙二醇

  • 1262892-72-7

    1262892-72-7

  • →

  • 13551-92-3

    3-(2-硝基-1H-咪唑-1-基)-1,2-丙二醇

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TZ0818000
CHEMICAL NAME :
1,2-Propanediol, 3-(2-nitroimidazol-1-yl)-
CAS REGISTRY NUMBER :
13551-92-3
BEILSTEIN REFERENCE NO. :
0613156
LAST UPDATED :
199612
DATA ITEMS CITED :
10
MOLECULAR FORMULA :
C6-H9-N3-O4
MOLECULAR WEIGHT :
187.18
WISWESSER LINE NOTATION :
T5N CNJ A1YQ1Q BNW

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 :
5076 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - dyspnea Skin and Appendages - hair
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2532 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - respiratory stimulation Gastrointestinal - contraction (isolated tissue)
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
2730 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 :
Unreported
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
3100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
1800 mg/kg
TOXIC EFFECTS :
Behavioral - food intake (animal) Gastrointestinal - nausea or vomiting
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
9020 mg/kg/20D-I
TOXIC EFFECTS :
Brain and Coverings - other degenerative changes Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
3340 mg/kg/20D-I
TOXIC EFFECTS :
Behavioral - ataxia Blood - other changes Nutritional and Gross Metabolic - weight loss or decreased weight gain
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
2250 mg/kg/20D-I
TOXIC EFFECTS :
Brain and Coverings - other degenerative changes Behavioral - ataxia Nutritional and Gross Metabolic - weight loss or decreased weight gain

MUTATION DATA

TYPE OF TEST :
Morphological transformation
TEST SYSTEM :
Rodent - mouse Embryo
DOSE/DURATION :
1 mmol/L/3D (Continuous)
REFERENCE :
45OJAG "Radiation Sensitizers: Their Use in the Clinical Management of Cancer, Proceedings of the Conference, Key Biscayne, FL, 1979," Brady, L.W., ed., New York, Masson Pub. USA, Inc., 1980 Volume(issue)/page/year: -,146,1980

海关数据查看详细

中国海关编码：2933290090

概述：
2933290090. 其他结构含非稠合咪唑环的化合物. 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：
2933290090. other compounds containing an unfused imidazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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