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

• ChemBase ID: 50594
• Molecular Formular: C10H11FN2O2
• Molecular Mass: 210.2049432
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-fluoro-6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 2-Fluoro-6-(pyrrolidin-1-yl)nicotinic acid; 2-Fluoro-6-(pyrrolidin-1-yl)nicotinic acid

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 4.6111236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.117444
• LogD (pH = 7.4): -0.65898275
• Log P: 2.0580878
• Molar Refractivity: 54.6715 cm^3
• Polarizability: 19.318998 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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

DETAILS

Sigma Aldrich - ADE000786

Other Notes
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