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

• ChemBase编号: 73413
• 分子式: C11H13NO4
• 平均质量: 223.22522
• 单一同位素质量: 223.0844579
• SMILES: OC(=O)CC(Cc1ccc(cc1)N)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1)N)CC(=O)O
• InChI: InChI=1S/C11H13NO4/c12-9-3-1-7(2-4-9)5-8(11(15)16)6-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)(H,15,16)
• InChIKey: HWEYHPQQWPDLAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-aminophenyl)methyl]butanedioic acid
• IUPAC传统名: 2-[(4-aminophenyl)methyl]butanedioic acid
• 别名: 2-[(4-Aminophenyl)methyl]butanedioic Acid; 4-Amino-D,L-benzylsuccinic Acid; D,L-(4-Aminobenzyl)succinic acid

登记号

• CAS号: 75043-31-1
• MDL号: MFCD00058474
• PubChem SID: 162038333
• PubChem CID: 173804

理论计算性质

• Acid pKa: 3.4652305
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.65638053
• LogD (pH = 7.4): -3.595596
• Log P: 0.045802124
• 摩尔折射率: 57.5079 cm^3
• 极化性: 21.768066 Å^3
• 极化表面积: 100.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: White to Off-White Solid
• 熔点: >180°C (dec.); 180(dec.)°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Irritant/Hygroscopic/Store under Argon/Store at -20°C

详细说明

Apollo Scientific Ltd - OR0150T

Ligand for affinity chromatographic seperation and isolation of Carboxypeptidases A and B.

Toronto Research Chemicals - A601500

4-Amino-D,L-benzylsuccinic acid is a potent competitive inhibitor of carboxypeptidase. Due to its chemical stability, resistance to proteolytic degradation and ideal binding characteristics, it is a useful ligand for affinity chromatography separation an

参考文献

• Byers, L.D., and Wolfenden, R.: J. Biol. Chem., 247, 606 (1972)
• Bazzone, T.J., et al.: Biochemistry, 18, 20, 43662 (1972)
• Narahashi, Y., et al.: Agric. Biol. Chem., 44 (1972)
• 1661 (1980)