4-formylphenyl pyridine-3-carboxylate

• ChemBase ID: 229030
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: C(=O)(c1cnccc1)Oc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OC(=O)c1cccnc1
• InChI: InChI=1S/C13H9NO3/c15-9-10-3-5-12(6-4-10)17-13(16)11-2-1-7-14-8-11/h1-9H
• InChIKey: MEASBTFUQUJCEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formylphenyl pyridine-3-carboxylate
• IUPAC Traditional name: 4-formylphenyl pyridine-3-carboxylate
• Synonyms: Nicotinic acid 4-formyl-phenyl ester

Database IDs

• CAS Number: 15131-72-3
• MDL Number: MFCD02214758
• PubChem SID: 164284940
• PubChem CID: 878802

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1275132
• LogD (pH = 7.4): 2.1294858
• Log P: 2.129511
• Molar Refractivity: 62.288 cm^3
• Polarizability: 23.481304 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.941

Product Information

• Purity: 95%