methyl 2-formylpyridine-3-carboxylate

• ChemBase ID: 29878
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: c1cnc(c(c1)C(=O)OC)C=O
• Canonical SMILES: COC(=O)c1cccnc1C=O
• InChI: InChI=1S/C8H7NO3/c1-12-8(11)6-3-2-4-9-7(6)5-10/h2-5H,1H3
• InChIKey: SPCNFHHJOBSFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-formylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-formylpyridine-3-carboxylate
• Synonyms: Methyl 2-formylnicotinate

Database IDs

• CAS Number: 25230-59-5
• MDL Number: MFCD11052321
• PubChem SID: 160993185
• PubChem CID: 14032359

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1459341
• LogD (pH = 7.4): 1.1460937
• Log P: 1.1460958
• Molar Refractivity: 42.1252 cm^3
• Polarizability: 15.808659 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%