3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-(13C)methyl(2,4,5-13C3)-1,3-thiazol-3-ium chloride hydrochloride

• ChemBase编号: 143582
• 分子式: C12H18Cl2N4OS
• 平均质量: 341.23913935
• 单一同位素质量: 340.07125693
• SMILES: Cc1ncc(c(n1)N)C[n+]1[13cH]s[13c]([13c]1[13CH3])CCO.Cl.[Cl-]
• Canonical SMILES: OCC[13c]1s[13cH][n+]([13c]1[13CH3])Cc1cnc(nc1N)C.Cl.[Cl-]
• InChI: InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1/i1+1,7+1,8+1,11+1
• InChIKey: DPJRMOMPQZCRJU-VJFONHOHSA-M

名称和登记号

名称

• IUPAC标准名: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-(^1^3C)methyl(2,4,5-^1^3C₃)-1,3-thiazol-3-ium chloride hydrochloride
• IUPAC传统名: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-(^1^3C)methyl(2,4,5-^1^3C₃)-1,3-thiazol-3-ium chloride hydrochloride
• 别名: 盐酸硫胺，盐酸维生素 B1; 维生素 B1（4-甲基-13C-噻唑-5-基-13C3） 盐酸盐; 硫胺-(4-甲基-13C-噻唑-5-基-13C3) 盐酸盐; Vitamin B1(4-methyl-13C-thiazol-5-yl-13C3) hydrochloride; Thiamine-(4-methyl-13C-thiazol-5-yl-13C3) hydrochloride

登记号

• MDL号: MFCD17015237
• PubChem SID: 162237800
• PubChem CID: 71310993

理论计算性质

• Acid pKa: 15.504604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4096768
• LogD (pH = 7.4): -3.1032324
• Log P: -3.0974126
• 摩尔折射率: 73.3997 cm^3
• 极化性: 26.833982 Å^3
• 极化表面积: 75.91 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

• 熔点: 250 °C (dec)(lit.)
• 质量偏移: M+4

安全信息

• 德国WGK号: 1
• 保存温度: -20°C

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 341.20 by atom % calculation
• Empirical Formula (Hill Notation): 13C4C8H17ClN4OS · HCl

详细说明

Sigma Aldrich - 731188

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.