2-[(2-aminoethyl)sulfanyl]-1-methyl-1H-imidazole hydrochloride

• ChemBase编号: 144323
• 分子式: C6H12ClN3S
• 平均质量: 193.69758
• 单一同位素质量: 193.04404608
• SMILES: Cn1ccnc1SCCN.Cl
• Canonical SMILES: NCCSc1nccn1C.Cl
• InChI: InChI=1S/C6H11N3S.ClH/c1-9-4-3-8-6(9)10-5-2-7;/h3-4H,2,5,7H2,1H3;1H
• InChIKey: AWMVJBCKJGGHCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-aminoethyl)sulfanyl]-1-methyl-1H-imidazole hydrochloride
• IUPAC传统名: 2-[(2-aminoethyl)sulfanyl]-1-methylimidazole hydrochloride
• 别名: 2-[(1-Methyl-1H-imidazol-2-yl)thio]ethanamine hydrochloride

登记号

• MDL号: MFCD11841202
• PubChem SID: 162238538
• PubChem CID: 19261719

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.8026166
• LogD (pH = 7.4): -1.6690347
• Log P: 0.33424976
• 摩尔折射率: 44.2947 cm^3
• 极化性: 17.176682 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C6H12ClN3S

详细说明

Sigma Aldrich - CBR01010

Analysis Note
may contain up to 1.5 eq HCl
Other Notes
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