4-(3-hydroxyphenoxy)-N-methylpyridine-2-carboxamide

• ChemBase ID: 245481
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: C(=O)(c1cc(Oc2cc(O)ccc2)ccn1)NC
• Canonical SMILES: CNC(=O)c1nccc(c1)Oc1cccc(c1)O
• InChI: InChI=1S/C13H12N2O3/c1-14-13(17)12-8-11(5-6-15-12)18-10-4-2-3-9(16)7-10/h2-8,16H,1H3,(H,14,17)
• InChIKey: FVEGILSIIDXDGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxyphenoxy)-N-methylpyridine-2-carboxamide
• IUPAC Traditional name: 4-(3-hydroxyphenoxy)-N-methylpyridine-2-carboxamide
• Synonyms: 4-(3-hydroxyphenoxy)-N-methylpyridine-2-carboxamide

Database IDs

• MDL Number: MFCD13159492
• PubChem SID: 164301391
• PubChem CID: 60871056

CALCULATED PROPERTIES

• Acid pKa: 9.097727
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4122133
• LogD (pH = 7.4): 1.4038895
• Log P: 1.4124619
• Molar Refractivity: 65.7259 cm^3
• Polarizability: 25.055922 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.889

Product Information

• Purity: 95%