2-(3-methylthiophen-2-yl)ethan-1-amine hydrate hydrochloride

• ChemBase编号: 144321
• 分子式: C7H14ClNOS
• 平均质量: 195.71016
• 单一同位素质量: 195.04846275
• SMILES: Cc1ccsc1CCN.O.Cl
• Canonical SMILES: NCCc1sccc1C.O.Cl
• InChI: InChI=1S/C7H11NS.ClH.H2O/c1-6-3-5-9-7(6)2-4-8;;/h3,5H,2,4,8H2,1H3;1H;1H2
• InChIKey: PYOVBHILATVBSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylthiophen-2-yl)ethan-1-amine hydrate hydrochloride
• IUPAC传统名: 2-(3-methylthiophen-2-yl)ethanamine hydrate hydrochloride
• 别名: 2-(3-Methyl-2-thienyl)ethanamine hydrochloride hydrate

登记号

• MDL号: MFCD11841223
• PubChem SID: 162238536
• PubChem CID: 45595799

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.1853272
• LogD (pH = 7.4): -0.35028043
• Log P: 1.8139782
• 摩尔折射率: 41.3279 cm^3
• 极化性: 15.861359 Å^3
• 极化表面积: 26.02 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): C7H14ClNOS

详细说明

Sigma Aldrich - CBR01050

Analysis Note
may contain up to 1 eq water and/or trace amounts of dioxane
Other Notes
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