N-(2-amino-4-fluorophenyl)pyridine-2-carboxamide

• ChemBase ID: 258899
• Molecular Formular: C12H10FN3O
• Molecular Mass: 231.2257032
• Monoisotopic Mass: 231.08079018
• SMILES: C(=O)(Nc1c(cc(cc1)F)N)c1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)N)NC(=O)c1ccccn1
• InChI: InChI=1S/C12H10FN3O/c13-8-4-5-10(9(14)7-8)16-12(17)11-3-1-2-6-15-11/h1-7H,14H2,(H,16,17)
• InChIKey: YKGHZEOTRPIFLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-4-fluorophenyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-(2-amino-4-fluorophenyl)pyridine-2-carboxamide
• Synonyms: N-(2-amino-4-fluorophenyl)pyridine-2-carboxamide

Database IDs

• MDL Number: MFCD09043694
• PubChem SID: 164314809
• PubChem CID: 16771398

CALCULATED PROPERTIES

• Acid pKa: 10.556279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5469121
• LogD (pH = 7.4): 1.5467944
• Log P: 1.5470845
• Molar Refractivity: 63.9794 cm^3
• Polarizability: 22.871857 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.443

Product Information

• Purity: 95%