2-fluoro-6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid

• ChemBase编号: 50594
• 分子式: C10H11FN2O2
• 平均质量: 210.2049432
• 单一同位素质量: 210.08045582
• SMILES: c1(c(nc(cc1)N1CCCC1)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nc1F)N1CCCC1
• InChI: InChI=1S/C10H11FN2O2/c11-9-7(10(14)15)3-4-8(12-9)13-5-1-2-6-13/h3-4H,1-2,5-6H2,(H,14,15)
• InChIKey: SLLMHRMILPEKNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-fluoro-6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid
• 别名: 2-Fluoro-6-(pyrrolidin-1-yl)nicotinic acid; 2-Fluoro-6-(pyrrolidin-1-yl)nicotinic acid

登记号

• MDL号: MFCD13563073
• PubChem SID: 162055357
• PubChem CID: 46318137

理论计算性质

• Acid pKa: 4.6111236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.117444
• LogD (pH = 7.4): -0.65898275
• Log P: 2.0580878
• 摩尔折射率: 54.6715 cm^3
• 极化性: 19.318998 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C10H11FN2O2

详细说明

Sigma Aldrich - ADE000786

Other Notes
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