methyl 5-formylpyridine-2-carboxylate

• ChemBase ID: 802720
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: O(C(=O)c1ccc(cn1)C=O)C
• Canonical SMILES: COC(=O)c1ccc(cn1)C=O
• InChI: InChI=1S/C8H7NO3/c1-12-8(11)7-3-2-6(5-10)4-9-7/h2-5H,1H3
• InChIKey: QOWOSLFJHTVONJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-formylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-formylpyridine-2-carboxylate
• Synonyms: METHYL 5-FORMYLPICOLINATE

Database IDs

• CAS Number: 55876-91-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6573913
• LogD (pH = 7.4): 0.6574029
• Log P: 0.65740305
• Molar Refractivity: 42.1384 cm^3
• Polarizability: 15.808263 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%