1H-Pyrazole-5-carboxamide,4-hydroxy-3-b-D-ribofuranosyl-
- 中文别名：吡唑霉素
- 中文释义：吡唑霉素;吡唑呋林
- 英文别名：5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1H-pyrazole-3-carboxamide;
Pirazofurin;
Pyrazofurin;
Pyrazomycin
- CAS No.：30868-30-5
- 分子式：
C9H13N3O6
- 分子量：277.23
- 精确分子量：259.08000
- PSA：161.92000
- InChI：The Key: XESARGFCSKSFID-FLLFQEBCSA-N
- 分子结构式：
物化性质
- 密度：
- 1.786g/cm3
- 沸点：
- 584.397ºC at 760 mmHg
- 闪点：
- 307.232ºC
- 折射率：
- 1.718
安全信息
- 密度：
- 1.786g/cm3
- 沸点：
- 584.397ºC at 760 mmHg
- 闪点：
- 307.232ºC
- 折射率：
- 1.718
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- UQ6360000
- CHEMICAL NAME :
- 1H-Pyrazole-5-carboxamide, 4-hydroxy-3-beta-D-ribofuranosyl-
- CAS REGISTRY NUMBER :
- 30868-30-5
- LAST UPDATED :
- 199112
- DATA ITEMS CITED :
- 11
- MOLECULAR FORMULA :
- C9-H13-N3-O6
- MOLECULAR WEIGHT :
- 259.25
- WISWESSER LINE NOTATION :
- T5OTJ B1Q CQ DQ E- CT5MNJ DQ EVZ
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Human
- DOSE/DURATION :
- 108 mg/kg/5D
- TOXIC EFFECTS :
- Gastrointestinal - hypermotility, diarrhea Gastrointestinal - nausea or vomiting Skin and Appendages - dermatitis, other (after systemic exposure)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Human
- DOSE/DURATION :
- 48 mg/kg/5D
- TOXIC EFFECTS :
- Gastrointestinal - other changes Blood - changes in bone marrow (not otherwise specified)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Human
- DOSE/DURATION :
- 84 mg/kg/5D
- TOXIC EFFECTS :
- Blood - changes in bone marrow (not otherwise specified) Skin and Appendages - dermatitis, other (after systemic exposure)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Human
- DOSE/DURATION :
- 108 mg/kg/5D
- TOXIC EFFECTS :
- Gastrointestinal - other changes Blood - changes in bone marrow (not otherwise specified)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Human
- DOSE/DURATION :
- 144 mg/kg/5D
- TOXIC EFFECTS :
- Gastrointestinal - other changes Blood - changes in bone marrow (not otherwise specified) Skin and Appendages - dermatitis, other (after systemic exposure)
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 70 mg/kg
- TOXIC EFFECTS :
- Behavioral - food intake (animal) Gastrointestinal - hypermotility, diarrhea Nutritional and Gross Metabolic - dehydration
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 10 mg/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - ptosis Lungs, Thorax, or Respiration - dyspnea Nutritional and Gross Metabolic - body temperature decrease
MUTATION DATA
- TYPE OF TEST :
- DNA inhibition
- TEST SYSTEM :
- Rodent - guinea pig Lymphocyte
- DOSE/DURATION :
- 10 umol/L
- REFERENCE :
- JBTOEB Journal of Biochemical Toxicology. (VCH Publishers, Inc., 220 E. 23rd St., Suite 909, New York, NY USA 10010) V.1- 1986- Volume(issue)/page/year: 6,19,1991
分子结构与计算化学数据
计算化学数据
1.疏水参数计算参考值（XlogP）:-2.2
2.氢键供体数量:6
3.氢键受体数量:7
4.可旋转化学键数量:3
5.互变异构体数量:17
6.拓扑分子极性表面积:162
7.重原子数量:18
8.表面电荷:0
9.复杂度:329
10.同位素原子数量:0
11.确定原子立构中心数量:4
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
