methyl 5-formylpyridine-3-carboxylate

• ChemBase ID: 169422
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: c1(cncc(c1)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(C=O)cnc1
• InChI: InChI=1S/C8H7NO3/c1-12-8(11)7-2-6(5-10)3-9-4-7/h2-5H,1H3
• InChIKey: VLRLIUOJJSNOCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-formylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-formylpyridine-3-carboxylate
• Synonyms: 5-Formyl-3-pyridinecarboxylic Acid Methyl Ester; Methyl 5-Formylnicotinate; 5-Formyl Nicotinic Acid Methyl Ester

Database IDs

• CAS Number: 6221-06-3
• PubChem SID: 162263554
• PubChem CID: 19744729

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.47141817
• LogD (pH = 7.4): 0.471551
• Log P: 0.4715527
• Molar Refractivity: 42.5104 cm^3
• Polarizability: 15.802198 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 85-91°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere