methyl 5-formyl-6-methoxypyridine-2-carboxylate

• ChemBase ID: 804558
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: n1c(ccc(c1OC)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(n1)OC)C=O
• InChI: InChI=1S/C9H9NO4/c1-13-8-6(5-11)3-4-7(10-8)9(12)14-2/h3-5H,1-2H3
• InChIKey: ALLQYZZOVMXXLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-formyl-6-methoxypyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-formyl-6-methoxypyridine-2-carboxylate
• Synonyms: 5-FORMYL-6-METHOXY-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 401792-87-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0941892
• LogD (pH = 7.4): 1.0941893
• Log P: 1.0941893
• Molar Refractivity: 48.9151 cm^3
• Polarizability: 18.368376 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%