2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetic acid hydrate hydrochloride

• ChemBase编号: 144365
• 分子式: C11H17ClN2O3
• 平均质量: 260.71728
• 单一同位素质量: 260.09277009
• SMILES: c1cc(cnc1)C(C(=O)O)N1CCCC1.O.Cl
• Canonical SMILES: OC(=O)C(c1cccnc1)N1CCCC1.O.Cl
• InChI: InChI=1S/C11H14N2O2.ClH.H2O/c14-11(15)10(13-6-1-2-7-13)9-4-3-5-12-8-9;;/h3-5,8,10H,1-2,6-7H2,(H,14,15);1H;1H2
• InChIKey: YNTOAKFHHVBOSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetic acid hydrate hydrochloride
• IUPAC传统名: pyridin-3-yl(pyrrolidin-1-yl)acetic acid hydrate hydrochloride
• 别名: Pyridin-3-yl(pyrrolidin-1-yl)acetic acid hydrochloride hydrate

登记号

• MDL号: MFCD18428113
• PubChem SID: 162238580
• PubChem CID: 53398973

理论计算性质

• Acid pKa: 1.0384815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9410611
• LogD (pH = 7.4): -1.9412218
• Log P: -1.938774
• 摩尔折射率: 55.8147 cm^3
• 极化性: 21.789236 Å^3
• 极化表面积: 53.43 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): C11H17ClN2O3

详细说明

Sigma Aldrich - CBR01055

Analysis Note
may contain up to 2.5 eq HCl
Other Notes
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