3-fluoropyridine-4-carboxamide

• ChemBase ID: 248846
• Molecular Formular: C6H5FN2O
• Molecular Mass: 140.1151032
• Monoisotopic Mass: 140.03859101
• SMILES: c1(C(=O)N)c(F)cncc1
• Canonical SMILES: NC(=O)c1ccncc1F
• InChI: InChI=1S/C6H5FN2O/c7-5-3-9-2-1-4(5)6(8)10/h1-3H,(H2,8,10)
• InChIKey: MIQQYZZSIXIFCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoropyridine-4-carboxamide
• IUPAC Traditional name: 3-fluoropyridine-4-carboxamide
• Synonyms: 3-fluoropyridine-4-carboxamide

Database IDs

• MDL Number: MFCD11521280
• PubChem SID: 164304756
• PubChem CID: 45079853

CALCULATED PROPERTIES

• Acid pKa: 12.049522
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.25111964
• LogD (pH = 7.4): -0.25107613
• Log P: -0.2510844
• Molar Refractivity: 33.1959 cm^3
• Polarizability: 12.058976 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): -0.405

Product Information

• Purity: 95%