methyl 6-{[(4-methoxyphenyl)methyl]amino}pyridine-3-carboxylate

• ChemBase ID: 290844
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: O=C(OC)c1cnc(NCc2ccc(OC)cc2)cc1
• Canonical SMILES: COc1ccc(cc1)CNc1ccc(cn1)C(=O)OC
• InChI: InChI=1S/C15H16N2O3/c1-19-13-6-3-11(4-7-13)9-16-14-8-5-12(10-17-14)15(18)20-2/h3-8,10H,9H2,1-2H3,(H,16,17)
• InChIKey: HMEBGOQZXIPKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{[(4-methoxyphenyl)methyl]amino}pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-{[(4-methoxyphenyl)methyl]amino}pyridine-3-carboxylate
• Synonyms: Methyl 6-((4-methoxybenzyl)amino)nicotinate

Database IDs

• CAS Number: 1187385-93-8
• PubChem SID: 180676375
• PubChem CID: 46739550

CALCULATED PROPERTIES

• Acid pKa: 18.473124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3355672
• LogD (pH = 7.4): 2.3923106
• Log P: 2.3930879
• Molar Refractivity: 77.5095 cm^3
• Polarizability: 28.94421 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%