methyl 5-formyl-6-hydroxypyridine-2-carboxylate

• ChemBase ID: 801981
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: n1c(ccc(c1O)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(n1)O)C=O
• InChI: InChI=1S/C8H7NO4/c1-13-8(12)6-3-2-5(4-10)7(11)9-6/h2-4H,1H3,(H,9,11)
• InChIKey: XZJLYFRZKPSRKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-formyl-6-hydroxypyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-formyl-6-hydroxypyridine-2-carboxylate
• Synonyms: METHYL 5-FORMYL-6-HYDROXYPYRIDINE-2-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 10.105033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5982846
• LogD (pH = 7.4): 1.5974526
• Log P: 1.5982952
• Molar Refractivity: 44.4328 cm^3
• Polarizability: 16.482138 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%