4-(3-hydroxy-2-methylphenoxy)-N-methylpyridine-2-carboxamide

• ChemBase ID: 235807
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: c1(c(Oc2cc(C(=O)NC)ncc2)cccc1O)C
• Canonical SMILES: CNC(=O)c1nccc(c1)Oc1cccc(c1C)O
• InChI: InChI=1S/C14H14N2O3/c1-9-12(17)4-3-5-13(9)19-10-6-7-16-11(8-10)14(18)15-2/h3-8,17H,1-2H3,(H,15,18)
• InChIKey: SLQDOKSXQQFHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13159334
• PubChem SID: 164291717
• PubChem CID: 60869893

CALCULATED PROPERTIES

• Acid pKa: 9.534934
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9257045
• LogD (pH = 7.4): 1.9227284
• Log P: 1.9258833
• Molar Refractivity: 70.7671 cm^3
• Polarizability: 26.818474 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.338

Product Information

• Purity: 95%