[1-(2-methoxyethyl)-1H-imidazol-5-yl]methanol hydrochloride

• ChemBase编号: 143701
• 分子式: C7H13ClN2O2
• 平均质量: 192.64332
• 单一同位素质量: 192.06655535
• SMILES: COCCn1cncc1CO.Cl
• Canonical SMILES: COCCn1cncc1CO.Cl
• InChI: InChI=1S/C7H12N2O2.ClH/c1-11-3-2-9-6-8-4-7(9)5-10;/h4,6,10H,2-3,5H2,1H3;1H
• InChIKey: HHBQYLYSNXVSSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methoxyethyl)-1H-imidazol-5-yl]methanol hydrochloride
• IUPAC传统名: [3-(2-methoxyethyl)imidazol-4-yl]methanol hydrochloride
• 别名: [1-(2-Methoxyethyl)-1H-imidazol-5-yl]methanol hydrochloride

登记号

• MDL号: MFCD13186130
• PubChem SID: 162237918
• PubChem CID: 47000742

理论计算性质

• Acid pKa: 14.427238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2610136
• LogD (pH = 7.4): -0.840227
• Log P: -0.8158723
• 摩尔折射率: 41.6464 cm^3
• 极化性: 15.76994 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C7H13ClN2O2

详细说明

Sigma Aldrich - CBR00850

Other Notes
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