4-(3-formylpyridin-2-yl)benzoic acid

• ChemBase ID: 54165
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: c1cnc(c(c1)C=O)c1ccc(cc1)C(=O)O
• Canonical SMILES: O=Cc1cccnc1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H9NO3/c15-8-11-2-1-7-14-12(11)9-3-5-10(6-4-9)13(16)17/h1-8H,(H,16,17)
• InChIKey: PWIVVTTZPDIRFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-formylpyridin-2-yl)benzoic acid
• IUPAC Traditional name: 4-(3-formylpyridin-2-yl)benzoic acid
• Synonyms: 4-(3-Formyl-pyridin-2-yl)-benzoic acid

Database IDs

• MDL Number: MFCD11845691
• PubChem SID: 162058928
• PubChem CID: 50998936

CALCULATED PROPERTIES

• Acid pKa: 4.03293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55797005
• LogD (pH = 7.4): -1.0503371
• Log P: 1.7157812
• Molar Refractivity: 62.5055 cm^3
• Polarizability: 24.599573 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%+