2-(4-formylphenyl)pyridine-4-carboxylic acid

• ChemBase ID: 43103
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: C(=O)(c1cc(ncc1)c1ccc(C=O)cc1)O
• Canonical SMILES: O=Cc1ccc(cc1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C13H9NO3/c15-8-9-1-3-10(4-2-9)12-7-11(13(16)17)5-6-14-12/h1-8H,(H,16,17)
• InChIKey: JNJBJGZPIGBYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formylphenyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(4-formylphenyl)pyridine-4-carboxylic acid
• Synonyms: 2-(4-Formylphenyl)isonicotinic acid

Database IDs

• CAS Number: 566198-32-1
• MDL Number: MFCD09152738
• PubChem SID: 162047866
• PubChem CID: 11424682

CALCULATED PROPERTIES

• Acid pKa: 3.6206872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2562934
• LogD (pH = 7.4): -1.1867337
• Log P: 2.020801
• Molar Refractivity: 62.5055 cm^3
• Polarizability: 24.597227 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280 °C; 278-280°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%