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

• ChemBase ID: 292445
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: O=C(OCC)c1c(N)ncc(C)c1
• Canonical SMILES: CCOC(=O)c1cc(C)cnc1N
• InChI: InChI=1S/C9H12N2O2/c1-3-13-9(12)7-4-6(2)5-11-8(7)10/h4-5H,3H2,1-2H3,(H2,10,11)
• InChIKey: QZTFMRLKFGTILV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-methylpyridine-3-carboxylate
• Synonyms: Ethyl 2-amino-5-methylnicotinate

Database IDs

• CAS Number: 85147-14-4
• PubChem SID: 180677976
• PubChem CID: 13070843

CALCULATED PROPERTIES

• Acid pKa: 19.689388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.730927
• LogD (pH = 7.4): 2.0388465
• Log P: 2.0448112
• Molar Refractivity: 50.7301 cm^3
• Polarizability: 18.615269 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%