ethyl 5-amino-6-methylpyridine-3-carboxylate

• ChemBase ID: 244645
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(C(=O)OCC)cc(c(nc1)C)N
• Canonical SMILES: CCOC(=O)c1cnc(c(c1)N)C
• InChI: InChI=1S/C9H12N2O2/c1-3-13-9(12)7-4-8(10)6(2)11-5-7/h4-5H,3,10H2,1-2H3
• InChIKey: LKGZPPSZEDDGAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-6-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-amino-6-methylpyridine-3-carboxylate
• Synonyms: ethyl 5-amino-6-methylpyridine-3-carboxylate

Database IDs

• MDL Number: MFCD18256589
• PubChem SID: 164300555
• PubChem CID: 58563477

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38262424
• LogD (pH = 7.4): 0.41783318
• Log P: 0.41830254
• Molar Refractivity: 49.9669 cm^3
• Polarizability: 18.61559 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.489

Product Information

• Purity: 95%