4-{[(benzyloxy)carbonyl]amino}butanoic acid

• ChemBase编号: 59961
• 分子式: C12H15NO4
• 平均质量: 237.2518
• 单一同位素质量: 237.10010797
• SMILES: C(=O)(OCc1ccccc1)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C12H15NO4/c14-11(15)7-4-8-13-12(16)17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,16)(H,14,15)
• InChIKey: STQMDRQJSNKUAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(benzyloxy)carbonyl]amino}butanoic acid
• IUPAC传统名: 4-{[(benzyloxy)carbonyl]amino}butanoic acid
• 别名: 4-(((benzyloxy)carbonyl)amino)butanoic acid; 4-(Benzyloxycarbonylamino)butanoic Acid; 4-(Benzyloxycarbonylamino)butyric Acid; 4-[(N-Carbobenzoxy)amino]butyric Acid; Carbobenzoxy-4-aminobutyric Acid; N-Benzyloxycarbonyl-γ-aminobutyric Acid; N-Carbobenzyloxy-γ-aminobutyric Acid; NSC 120007; N-Benzyloxycarbonyl-γ-aminobutyric Acid; 4-{[(Benzyloxy)carbonyl]amino}butanoic acid

登记号

• CAS号: 5105-78-2
• MDL号: MFCD00055835
• PubChem SID: 162064724
• PubChem CID: 21184

理论计算性质

• Acid pKa: 4.042597
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.07217886
• LogD (pH = 7.4): -1.5933206
• Log P: 1.5408093
• 摩尔折射率: 61.1378 cm^3
• 极化性: 23.83063 Å^3
• 极化表面积: 75.63 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: Dichloromethane; Ethyl Acetate
• 熔点: 61 - 63°C
• 疏水性(logP): 1.783

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 97%

详细说明

Toronto Research Chemicals - B286075

γ-Aminobutyric acid (A602920) derivative. Antineoplastic agent. Suppresses electrical induced seizures.

参考文献

• Loeffler, L. et al.; J. Med. Chem. 20, 1584 (1977)
• Nishizawa, Y. et al.; J. Vitaminol. 14, 331 (1968).