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

• ChemBase ID: 45071
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(c(nc(cc1)NC)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(nc1OC)NC
• InChI: InChI=1S/C9H12N2O3/c1-10-7-5-4-6(9(12)14-3)8(11-7)13-2/h4-5H,1-3H3,(H,10,11)
• InChIKey: KHJXMKQYEBDPJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 187480-13-3
• MDL Number: MFCD12827839
• PubChem SID: 162049834
• PubChem CID: 10774260

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2618508
• LogD (pH = 7.4): 1.2630569
• Log P: 1.2630723
• Molar Refractivity: 53.2104 cm^3
• Polarizability: 19.406898 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140 °C; 138-140°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%