2-[(4-nitrophenyl)methyl]butanedioic acid

• ChemBase编号: 175224
• 分子式: C11H11NO6
• 平均质量: 253.20814
• 单一同位素质量: 253.05863708
• SMILES: c1c(ccc(c1)CC(CC(=O)O)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CC(C(=O)O)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H11NO6/c13-10(14)6-8(11(15)16)5-7-1-3-9(4-2-7)12(17)18/h1-4,8H,5-6H2,(H,13,14)(H,15,16)
• InChIKey: DYDFGNHHYHDJLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-nitrophenyl)methyl]butanedioic acid
• IUPAC传统名: 2-[(4-nitrophenyl)methyl]butanedioic acid
• 别名: 2-[(4-Nitrophenyl)methyl]butanedioic Acid; D,L-(p-Nitrobenzyl)succinic Acid

登记号

• CAS号: 56416-12-7
• PubChem SID: 164231134
• PubChem CID: 91846

理论计算性质

• Acid pKa: 3.261504
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3789978
• LogD (pH = 7.4): -4.3821616
• Log P: 1.6628602
• 摩尔折射率: 60.1322 cm^3
• 极化性: 22.625185 Å^3
• 极化表面积: 120.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; DMF; DMSO; Ethyl Acetate
• 外观: Off-hite Solid
• 熔点: 149-151°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Store in Freezer

详细说明

Toronto Research Chemicals - N495600

An intermediate in the synthesis of D,L-(p-aminobenzyl)succinic acid which has been used as a ligand for affinity chromatographic isolation of pancreatic carboxypeptidase A and B enzymes.See also: Cat. No. B29200

参考文献

• Bazzone, T., et al.: Biochem., 18, 4362 (1979)
• Narahashi, Y., et al.: Agric. Biol. Chem., 44, 1661 (1979)