methyl 5-amino-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 258700
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(cc(c(=O)[nH]c1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]c(=O)c(c1)N
• InChI: InChI=1S/C7H8N2O3/c1-12-7(11)4-2-5(8)6(10)9-3-4/h2-3H,8H2,1H3,(H,9,10)
• InChIKey: VBLORHWVTGBGNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-amino-6-oxo-1H-pyridine-3-carboxylate
• Synonyms: methyl 5-amino-6-oxo-1,6-dihydropyridine-3-carboxylate

Database IDs

• MDL Number: MFCD11053056
• PubChem SID: 164314610
• PubChem CID: 11019246

CALCULATED PROPERTIES

• Log P: -1.052862
• Molar Refractivity: 42.4385 cm^3
• Polarizability: 15.617422 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.503494
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0528692
• LogD (pH = 7.4): -1.0531652

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -1.038

Product Information

• Purity: 95%