[2-(morpholin-4-ylmethyl)phenyl]methanol hydrochloride

• ChemBase编号: 143702
• 分子式: C12H18ClNO2
• 平均质量: 243.72982
• 单一同位素质量: 243.1026065
• SMILES: c1ccc(c(c1)CN1CCOCC1)CO.Cl
• Canonical SMILES: OCc1ccccc1CN1CCOCC1.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c14-10-12-4-2-1-3-11(12)9-13-5-7-15-8-6-13;/h1-4,14H,5-10H2;1H
• InChIKey: TWHUKYCBXUAWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(morpholin-4-ylmethyl)phenyl]methanol hydrochloride
• IUPAC传统名: [2-(morpholin-4-ylmethyl)phenyl]methanol hydrochloride
• 别名: [2-(Morpholin-4-ylmethyl)phenyl]methanol hydrochloride

登记号

• MDL号: MFCD03130911
• PubChem SID: 162237919
• PubChem CID: 2905538

理论计算性质

• Acid pKa: 14.946129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3363989
• LogD (pH = 7.4): 0.8422732
• Log P: 0.92879236
• 摩尔折射率: 60.4911 cm^3
• 极化性: 23.47639 Å^3
• 极化表面积: 32.7 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): C12H18ClNO2

详细说明

Sigma Aldrich - CBR00740

Other Notes
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