4-{[2-(methylamino)-5-nitrophenyl]carbamoyl}butanoic acid

• ChemBase编号: 88501
• 分子式: C12H15N3O5
• 平均质量: 281.2646
• 单一同位素质量: 281.1011706
• SMILES: OC(=O)CCCC(=O)Nc1cc(ccc1NC)[N+](=O)[O-]
• Canonical SMILES: CNc1ccc(cc1NC(=O)CCCC(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C12H15N3O5/c1-13-9-6-5-8(15(19)20)7-10(9)14-11(16)3-2-4-12(17)18/h5-7,13H,2-4H2,1H3,(H,14,16)(H,17,18)
• InChIKey: IEBOWQSCVIKQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(methylamino)-5-nitrophenyl]carbamoyl}butanoic acid
• IUPAC传统名: 4-{[2-(methylamino)-5-nitrophenyl]carbamoyl}butanoic acid
• 别名: 5-{[2-(Methylamino)-5-nitrophenyl]amino}-5-oxopentanoic acid; 2'-(Methylamino)-5'-nitro-glutaranilic Acid; 5-[[2-(Methylamino)-5-nitrophenyl]amino]-5-oxo-pentanoic Acid; Glutaric Acid-2-methylamino-5-nitromonoanilide

登记号

• CAS号: 91644-13-2
• PubChem SID: 162075447
• PubChem CID: 13086947

理论计算性质

• Acid pKa: 3.525838
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0741001
• LogD (pH = 7.4): -2.4744952
• Log P: 0.8931499
• 摩尔折射率: 73.9338 cm^3
• 极化性: 26.243752 Å^3
• 极化表面积: 124.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Crystalline Solid
• 熔点: 170.5-171.5°C

安全信息

• 保存注意事项: Harmful/Irritant

详细说明

Toronto Research Chemicals - G598050

Intermediate in the production of Bendamustine