methyl 6-formylpyridine-2-carboxylate

• ChemBase ID: 77983
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: n1c(cccc1C(=O)OC)C=O
• Canonical SMILES: COC(=O)c1cccc(n1)C=O
• InChI: InChI=1S/C8H7NO3/c1-12-8(11)7-4-2-3-6(5-10)9-7/h2-5H,1H3
• InChIKey: CERBENZCBVYKEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-formylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-formylpyridine-2-carboxylate
• Synonyms: 2-Formyl-6-(methoxycarbonyl)pyridine; Methyl 6-formylpicolinate; Methyl 6-formylpyridine-2-carboxylate; Methyl 6-formyl-2-pyridinecarboxylate

Database IDs

• CAS Number: 69950-65-8
• MDL Number: MFCD07367925
• PubChem SID: 162042822
• PubChem CID: 12575850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3319391
• LogD (pH = 7.4): 1.331946
• Log P: 1.3319461
• Molar Refractivity: 41.7532 cm^3
• Polarizability: 15.812193 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-104°C
• Partition Coefficient: 0.464

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95+%; 97%; 98%