(2-ethyl-1,3-thiazol-4-yl)methanamine hydrate dihydrochloride

• ChemBase编号: 144296
• 分子式: C6H14Cl2N2OS
• 平均质量: 233.15916
• 单一同位素质量: 232.02038944
• SMILES: CCc1nc(cs1)CN.O.Cl.Cl
• Canonical SMILES: CCc1scc(n1)CN.O.Cl.Cl
• InChI: InChI=1S/C6H10N2S.2ClH.H2O/c1-2-6-8-5(3-7)4-9-6;;;/h4H,2-3,7H2,1H3;2*1H;1H2
• InChIKey: XIESVHVEZLDABP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethyl-1,3-thiazol-4-yl)methanamine hydrate dihydrochloride
• IUPAC传统名: (2-ethyl-1,3-thiazol-4-yl)methanamine hydrate dihydrochloride
• 别名: 1-(2-Ethyl-1,3-thiazol-4-yl)methanamine dihydrochloride hydrate

登记号

• MDL号: MFCD13193880
• PubChem SID: 162238511
• PubChem CID: 53398931

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.924358
• LogD (pH = 7.4): -0.2667149
• Log P: 0.6628795
• 摩尔折射率: 38.2852 cm^3
• 极化性: 15.07153 Å^3
• 极化表面积: 38.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C6H14Cl2N2OS

详细说明

Sigma Aldrich - CBR00988

Analysis Note
may contain up to 1 eq water
Other Notes
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