4-(5-amino-2-methylphenoxy)-N-methylpyridine-2-carboxamide

• ChemBase ID: 286461
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c1(Oc2cc(C(=O)NC)ncc2)cc(N)ccc1C
• Canonical SMILES: CNC(=O)c1nccc(c1)Oc1cc(N)ccc1C
• InChI: InChI=1S/C14H15N3O2/c1-9-3-4-10(15)7-13(9)19-11-5-6-17-12(8-11)14(18)16-2/h3-8H,15H2,1-2H3,(H,16,18)
• InChIKey: MWPKWYBYBQACIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-2-methylphenoxy)-N-methylpyridine-2-carboxamide
• IUPAC Traditional name: 4-(5-amino-2-methylphenoxy)-N-methylpyridine-2-carboxamide
• Synonyms: 4-(5-amino-2-methylphenoxy)-N-methylpyridine-2-carboxamide

Database IDs

• MDL Number: MFCD12477363
• PubChem SID: 180671992
• PubChem CID: 23614556

CALCULATED PROPERTIES

• Acid pKa: 13.9949
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3876581
• LogD (pH = 7.4): 1.4003582
• Log P: 1.4005227
• Molar Refractivity: 73.4866 cm^3
• Polarizability: 27.343683 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.828

Product Information

• Purity: 95%