ethyl 5-amino-2-methylpyridine-3-carboxylate

• ChemBase ID: 804269
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: O(C(=O)c1cc(cnc1C)N)CC
• Canonical SMILES: Cc1ncc(cc1C(=O)OCC)N
• InChI: InChI=1S/C9H12N2O2/c1-3-13-9(12)8-4-7(10)5-11-6(8)2/h4-5H,3,10H2,1-2H3
• InChIKey: HYBDHBPFSJDKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-2-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-amino-2-methylpyridine-3-carboxylate
• Synonyms: 5-AMINO-2-METHYL-NICOTINIC ACID ETHYL ESTER

Database IDs

• CAS Number: 60390-42-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3771303
• LogD (pH = 7.4): 0.4177572
• Log P: 0.41830254
• Molar Refractivity: 49.9669 cm^3
• Polarizability: 18.61571 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%