528-74-5

• 常用中文名：L-Glutamic acid,N-[3,5-dichloro-4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-
• 常用英文名：L-Glutamic acid,N-[3,5-dichloro-4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-
• CAS号：528-74-5
• 分子式：C₂₀H₂₀Cl₂N₈O₅
• 分子量：523.32900
• 发布时间：2017-06-28 02:07:29
• 更新时间：2024-01-03 19:06:17

名称

• 英文名: (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
• 英文别名: 3',5'-Dichloromethotrexate; 3',5'-Dichloroamethopterin; Dichloroamethopterin; Methotrexate,dichloro; DICHLOROMETHOTREXATE; Amethopterin,3',5'-dichloro

物化性质

• 密度: 1.637g/cm3
• 分子式: C₂₀H₂₀Cl₂N₈O₅
• 分子量: 523.32900
• 精确质量: 522.09300
• PSA: 210.54000
• LogP: 3.12850
• 折射率: 1.739
• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:5

  3.氢键受体数量:12

  4.可旋转化学键数量:9

  5.互变异构体数量:24

  6.拓扑分子极性表面积:211

  7.重原子数量:35

  8.表面电荷:0

  9.复杂度:770

  10.同位素原子数量:0

  11.确定原子立构中心数量:1

  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

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : MA1250000 CHEMICAL NAME : Glutamic acid, N-(3,5-dichloro-4-(((2,4-diamino-6-pteridinyl)methyl) methylamino)benzoyl)- CAS REGISTRY NUMBER : 528-74-5 BEILSTEIN REFERENCE NO. : 0073523 LAST UPDATED : 199612 DATA ITEMS CITED : 9 MOLECULAR FORMULA : C20-H20-Cl2-N8-O5 MOLECULAR WEIGHT : 523.38 WISWESSER LINE NOTATION : T66 BN DN GN JNJ CZ EZ H1N1&R BG FG DVMYVQ2VQ 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 : 655 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 : Intravenous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 1021 mg/kg TOXIC EFFECTS : Behavioral - excitement Behavioral - muscle weakness Behavioral - ataxia TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 75 mg/kg/7W-I TOXIC EFFECTS : Tumorigenic - equivocal tumorigenic agent by RTECS criteria Endocrine - tumors Endocrine - adrenal cortex tumors TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 5850 mg/kg/26W-I TOXIC EFFECTS : Tumorigenic - equivocal tumorigenic agent by RTECS criteria Lungs, Thorax, or Respiration - tumors Endocrine - adrenal cortex tumors TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intraperitoneal DOSE : 500 mg/kg SEX/DURATION : female 9 day(s) after conception TOXIC EFFECTS : Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Effects on Newborn - live birth index (measured after birth) Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive) TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intraperitoneal DOSE : 500 mg/kg SEX/DURATION : female 9 day(s) after conception TOXIC EFFECTS : Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain) MUTATION DATA TYPE OF TEST : Mutation in microorganisms TEST SYSTEM : Bacteria - Salmonella typhimurium DOSE/DURATION : 1 mg/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