(2S)-2-amino-3-fluoro-2-(1H-imidazol-5-ylmethyl)propanoic acid; methane

• ChemBase编号: 169154
• 分子式: C8H14FN3O2
• 平均质量: 203.2140632
• 单一同位素质量: 203.10700492
• SMILES: n1cc([nH]c1)CC(CF)(N)C(=O)O.C
• Canonical SMILES: NC(C(=O)O)(CF)Cc1cnc[nH]1.C
• InChI: InChI=1S/C7H10FN3O2.CH4/c8-3-7(9,6(12)13)1-5-2-10-4-11-5;/h2,4H,1,3,9H2,(H,10,11)(H,12,13);1H4/t7-;/m1./s1
• InChIKey: DVLACWJDZOHEHC-OGFXRTJISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-fluoro-2-(1H-imidazol-5-ylmethyl)propanoic acid; methane
• IUPAC传统名: (2S)-2-amino-3-fluoro-2-(3H-imidazol-4-ylmethyl)propanoic acid; methane
• 别名: α-Fluoromethylhistidine Dihydrochloride; α-(Fluoromethyl)-L-histidine Dihydrochloride; (S)-(+)-α-Fluoromethylhistidine Dihydrochloride (~90%)

登记号

• PubChem SID: 162263286
• PubChem CID: 71316846

理论计算性质

• Acid pKa: 1.9015868
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.8149486
• LogD (pH = 7.4): -3.2560885
• Log P: -3.292659
• 摩尔折射率: 42.6239 cm^3
• 极化性: 16.420763 Å^3
• 极化表面积: 92.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid
• 熔点: >191°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - F593660

A histidine carboxylase inhibitor.

参考文献

• Kirsch, J., et al.: J. Mol. Biol., 174, 497 (1984)
• Hayashi, H., et al.: J. Biol. Chem., 261, 11003 (1984)
• Okamoto, A., et al.: J. Biochem., 116, 95 (1984)
• Sakai, N., et al.: Life Sci., 62, 989 (1984)