3-(2-methylphenyl)pyrrolidin-3-ol hydrochloride

• ChemBase编号: 143970
• 分子式: C11H16ClNO
• 平均质量: 213.70384
• 单一同位素质量: 213.09204182
• SMILES: Cc1ccccc1C1(CCNC1)O.Cl
• Canonical SMILES: Cc1ccccc1C1(O)CNCC1.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-9-4-2-3-5-10(9)11(13)6-7-12-8-11;/h2-5,12-13H,6-8H2,1H3;1H
• InChIKey: TXIRCOWTLPJWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)pyrrolidin-3-ol hydrochloride
• IUPAC传统名: 3-(2-methylphenyl)pyrrolidin-3-ol hydrochloride
• 别名: 3-(2-Methylphenyl)pyrrolidin-3-ol hydrochloride

登记号

• MDL号: MFCD13186097
• PubChem SID: 162238187
• PubChem CID: 47000719

理论计算性质

• 质子供体: 2
• LogD (pH = 5.5): -2.0007331
• LogD (pH = 7.4): -1.4499309
• Log P: 1.2268846
• 摩尔折射率: 53.0957 cm^3
• 极化性: 20.881205 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.693394
• 质子受体: 2

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H16ClNO

详细说明

Sigma Aldrich - CBR00824

Other Notes
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