3398-48-9

• 常用中文名：STREPTONIGRIN METHYL ESTER
• 常用英文名：STREPTONIGRIN METHYL ESTER
• CAS号：3398-48-9
• 分子式：C₂₆H₂₄N₄O₈
• 分子量：520.49100
• 发布时间：2016-11-22 15:29:47
• 更新时间：2024-01-12 19:32:40

名称

• 英文名: methyl (4Z)-5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(4,5-dimethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylate
• 英文别名: STREPTONIGRIN METHYL ESTER; methyl 5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpicolinate; Methyl ester streptonigrin; Methyl streptonigrin; MES (VAN)

物化性质

• 密度: 1.47g/cm3
• 沸点: 760.9ºC at 760 mmHg
• 分子式: C₂₆H₂₄N₄O₈
• 分子量: 520.49100
• 闪点: 413.9ºC
• 精确质量: 520.15900
• PSA: 186.18000
• LogP: 3.68780
• 折射率: 1.666
• 计算化学:

  1.疏水参数计算参考值（XlogP）:0.8

  2.氢键供体数量:3

  3.氢键受体数量:12

  4.可旋转化学键数量:6

  5.互变异构体数量:645

  6.拓扑分子极性表面积:182

  7.重原子数量:38

  8.表面电荷:0

  9.复杂度:1330

  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:1

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : TJ7400000 CHEMICAL NAME : Picolinic acid, 5-amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2- quinolyl)-4-(2-hydrox y- 3,4-dimethoxyphenyl)-3-methyl-, methyl ester CAS REGISTRY NUMBER : 3398-48-9 LAST UPDATED : 199712 DATA ITEMS CITED : 3 MOLECULAR FORMULA : C26-H24-N4-O8 MOLECULAR WEIGHT : 520.54 WISWESSER LINE NOTATION : T66 BV EV GNJ CO1 DZ H- BT6NJ CZ DR BQ CO1 DO1& E1 FVO1 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 : 88960 ug/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : NCISP* National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. (Bethesda, MD 20205) Volume(issue)/page/year: JAN1986 ** REPRODUCTIVE DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intraperitoneal DOSE : 5 mg/kg SEX/DURATION : female 9 day(s) after conception TOXIC EFFECTS : Reproductive - Specific Developmental Abnormalities - musculoskeletal system REFERENCE : CCROBU Cancer Chemotherapy Reports, Part 1. (Washington, DC) V.52(6)-59, 1968-75. For publisher information, see CTRRDO. Volume(issue)/page/year: 53,23,1969 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intraperitoneal DOSE : 10 mg/kg SEX/DURATION : female 9 day(s) after conception TOXIC EFFECTS : Reproductive - Effects on Embryo or Fetus - fetal death REFERENCE : CCROBU Cancer Chemotherapy Reports, Part 1. (Washington, DC) V.52(6)-59, 1968-75. For publisher information, see CTRRDO. Volume(issue)/page/year: 53,23,1969

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