3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,3-thiazol-2-one

• ChemBase编号: 176056
• 分子式: C12H16N4O2S
• 平均质量: 280.34604
• 单一同位素质量: 280.09939677
• SMILES: c1(nc(c(cn1)Cn1c(=O)sc(c1C)CCO)N)C
• Canonical SMILES: OCCc1sc(=O)n(c1C)Cc1cnc(nc1N)C
• InChI: InChI=1S/C12H16N4O2S/c1-7-10(3-4-17)19-12(18)16(7)6-9-5-14-8(2)15-11(9)13/h5,17H,3-4,6H2,1-2H3,(H2,13,14,15)
• InChIKey: VXCONGLPCAPYEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,3-thiazol-2-one
• IUPAC传统名: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-one
• 别名: Thiamin Thiazolone; Oxo Thiamine; 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-2(3H)-thiazolone

登记号

• CAS号: 490-82-4
• PubChem SID: 164231966
• PubChem CID: 120267

理论计算性质

• Acid pKa: 15.898813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40261644
• LogD (pH = 7.4): 0.3773186
• Log P: 0.4073903
• 摩尔折射率: 78.6973 cm^3
• 极化性: 28.330551 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - O864200

Thiamine (T344185) impurity.

参考文献

• Warnock, L., et al.: Anal. Biochem., 126, 394 (1982)
• Royer-Morrot, J., et al.: Eur. J. Clin. Pharmacol., 42, 219 (1982)