(2E)-2-(hydroxyimino)-N-methyl-5,6-dihydro-2H-1,4-thiazin-3-amine hydrochloride

• ChemBase编号: 167693
• 分子式: C5H10ClN3OS
• 平均质量: 195.6704
• 单一同位素质量: 195.02331064
• SMILES: C1CS/C(=N/O)/C(=N1)NC.Cl
• Canonical SMILES: CNC1=NCCS/C/1=N/O.Cl
• InChI: InChI=1S/C5H9N3OS.ClH/c1-6-4-5(8-9)10-3-2-7-4;/h9H,2-3H2,1H3,(H,6,7);1H/b8-5+
• InChIKey: XAOYCJOQYOBFFF-HAAWTFQLSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-2-(hydroxyimino)-N-methyl-5,6-dihydro-2H-1,4-thiazin-3-amine hydrochloride
• IUPAC传统名: (2E)-2-(hydroxyimino)-N-methyl-5,6-dihydro-1,4-thiazin-3-amine hydrochloride
• 别名: 5,6-Dihydro-3-(methylamino)-2H-1,4-thiazin-2-one Oxime Monohydrochloride; 5,6-Dihydro-3-(methylamino)-2H-1,4-thiazin-2-one Oxime Hydrochloride

登记号

• CAS号: 112233-23-5
• PubChem SID: 162261826
• PubChem CID: 13465004

理论计算性质

• Acid pKa: 10.912966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.91986716
• LogD (pH = 7.4): -0.05819484
• Log P: -0.020787558
• 摩尔折射率: 41.232 cm^3
• 极化性: 15.633833 Å^3
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D449435

Ranitidine HCl (R120000) impurity.

参考文献

• Wu, V., et al.: Pharmazie, 55, 508 (2000)
• Salameh, A., et al.: J. Food Sci., 71, E10 (2000)