ethyl 2-(methylamino)pyridine-3-carboxylate

• ChemBase ID: 285968
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(C(=O)OCC)c(nccc1)NC
• Canonical SMILES: CCOC(=O)c1cccnc1NC
• InChI: InChI=1S/C9H12N2O2/c1-3-13-9(12)7-5-4-6-11-8(7)10-2/h4-6H,3H2,1-2H3,(H,10,11)
• InChIKey: QRZKSXMODOEUOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(methylamino)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-(methylamino)pyridine-3-carboxylate
• Synonyms: ethyl 2-(methylamino)pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD11119739
• PubChem SID: 180671499
• PubChem CID: 13466154

CALCULATED PROPERTIES

• Acid pKa: 18.95773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7149531
• LogD (pH = 7.4): 1.8313704
• Log P: 1.833094
• Molar Refractivity: 51.1823 cm^3
• Polarizability: 18.689804 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 2.353

Product Information

• Purity: 95%