methyl 6-formylpyridine-3-carboxylate

• ChemBase ID: 42781
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: c1(C(=O)OC)cnc(C=O)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)C=O
• InChI: InChI=1S/C8H7NO3/c1-12-8(11)6-2-3-7(5-10)9-4-6/h2-5H,1H3
• InChIKey: BZOWIADSJYMJJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-formylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-formylpyridine-3-carboxylate
• Synonyms: Methyl 6-formylnicotinate; methyl 6-formylpyridine-3-carboxylate

Database IDs

• CAS Number: 10165-86-3
• MDL Number: MFCD08275010
• PubChem SID: 162047544
• PubChem CID: 586269

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1460283
• LogD (pH = 7.4): 1.1460949
• Log P: 1.1460958
• Molar Refractivity: 42.1252 cm^3
• Polarizability: 15.806954 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C
• Hydrophobicity(logP): 0.632

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%