methyl 6-methoxy-2-(methylamino)pyridine-3-carboxylate

• ChemBase ID: 815601
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: O(C(=O)c1ccc(nc1NC)OC)C
• Canonical SMILES: COc1ccc(c(n1)NC)C(=O)OC
• InChI: InChI=1S/C9H12N2O3/c1-10-8-6(9(12)14-3)4-5-7(11-8)13-2/h4-5H,1-3H3,(H,10,11)
• InChIKey: IGLVAYACAXNANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methoxy-2-(methylamino)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-methoxy-2-(methylamino)pyridine-3-carboxylate
• Synonyms: methyl 6-methoxy-2-(methylamino)nicotinate

Database IDs

• CAS Number: 503000-88-2

CALCULATED PROPERTIES

• Acid pKa: 18.294313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9117888
• LogD (pH = 7.4): 1.9130561
• Log P: 1.9130722
• Molar Refractivity: 53.2104 cm^3
• Polarizability: 19.406227 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%