2-fluoro-N-methylpyridine-4-carboxamide

• ChemBase ID: 273821
• Molecular Formular: C7H7FN2O
• Molecular Mass: 154.1416832
• Monoisotopic Mass: 154.05424107
• SMILES: C(=O)(c1cc(ncc1)F)NC
• Canonical SMILES: CNC(=O)c1ccnc(c1)F
• InChI: InChI=1S/C7H7FN2O/c1-9-7(11)5-2-3-10-6(8)4-5/h2-4H,1H3,(H,9,11)
• InChIKey: LAIWJNQFIJAWOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-methylpyridine-4-carboxamide
• IUPAC Traditional name: 2-fluoro-N-methylpyridine-4-carboxamide
• Synonyms: 2-fluoro-N-methylpyridine-4-carboxamide

Database IDs

• MDL Number: MFCD14618447
• PubChem SID: 164329731
• PubChem CID: 52092665

CALCULATED PROPERTIES

• Acid pKa: 13.440125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36652228
• LogD (pH = 7.4): 0.366522
• Log P: 0.36652234
• Molar Refractivity: 39.1073 cm^3
• Polarizability: 13.868001 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.33

Product Information

• Purity: 95%