2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid

• ChemBase编号: 160496
• 分子式: C4H6N2O2S
• 平均质量: 146.16764
• 单一同位素质量: 146.01499844
• SMILES: S1CC(N=C1N)C(=O)O
• Canonical SMILES: NC1=NC(CS1)C(=O)O
• InChI: InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)
• InChIKey: VHPXSBIFWDAFMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• IUPAC传统名: 2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• 别名: 2-Amino-4,5-dihydro-4-thiazolecarboxylic Acid; 2-Aminothiazoline-4-carboxylic Acid; 2-Iminothiazolidine-4-carboxylic Acid; DL-2-Amino-2-thiazolin-4-carboxylic Acid; DL-2-Amino-2-thiazoline-4-carboxylic Acid; DL-2-Aminothiazoline-4-carboxylic Acid; NSC 25069; rac 2-Aminothiazoline-4-carboxylic Acid; 2-Aminothiazoline-4-carboxylic acid

登记号

• CAS号: 2150-55-2
• MDL号: MFCD00010067
• PubChem SID: 162254631
• PubChem CID: 16526

理论计算性质

• Acid pKa: 2.2805068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7497303
• LogD (pH = 7.4): -1.8184185
• Log P: -1.7495472
• 摩尔折射率: 33.5252 cm^3
• 极化性: 12.960123 Å^3
• 极化表面积: 75.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: Pale Beige Solid
• 熔点: 197-203°C (dec.)

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - A630330

Used in the manufacturing of L-tryptophan by enzymic reaction.

参考文献

• Franke, L., et al.: J. Med. Chem., 48, 6997 (2005)
• Fox, T., et al.: Curr. Top Med. Chem., 6, 1579 (2005)