2-phenoxypyridine-3-carboxamide

• ChemBase ID: 90899
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: n1c(c(ccc1)C(=O)N)Oc1ccccc1
• Canonical SMILES: NC(=O)c1cccnc1Oc1ccccc1
• InChI: InChI=1S/C12H10N2O2/c13-11(15)10-7-4-8-14-12(10)16-9-5-2-1-3-6-9/h1-8H,(H2,13,15)
• InChIKey: FTBCRRFSFTVINJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxypyridine-3-carboxamide
• IUPAC Traditional name: 2-phenoxypyridine-3-carboxamide
• Synonyms: 2-Phenoxypyridine-3-carboxamide 97%

Database IDs

• CAS Number: 111950-69-7
• MDL Number: MFCD00052252
• PubChem SID: 162077608
• PubChem CID: 2737121

CALCULATED PROPERTIES

• Acid pKa: 12.485104
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7009513
• LogD (pH = 7.4): 1.7009615
• Log P: 1.7009584
• Molar Refractivity: 59.5338 cm^3
• Polarizability: 22.597118 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-163°C

Safety Information

• Storage Warning: Irritant