methyl 6-amino-5-formylpyridine-2-carboxylate

• ChemBase ID: 801982
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: n1c(ccc(c1N)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(n1)N)C=O
• InChI: InChI=1S/C8H8N2O3/c1-13-8(12)6-3-2-5(4-11)7(9)10-6/h2-4H,1H3,(H2,9,10)
• InChIKey: IPDBOUYQRQZOJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-5-formylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-amino-5-formylpyridine-2-carboxylate
• Synonyms: METHYL 6-AMINO-5-FORMYLPYRIDINE-2-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 19.090078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.071899
• LogD (pH = 7.4): 1.0729215
• Log P: 1.0729346
• Molar Refractivity: 47.1523 cm^3
• Polarizability: 16.97498 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%