4-formyl-2-methoxyphenyl pyridine-3-carboxylate

• ChemBase ID: 229008
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: C(=O)(Oc1c(cc(C=O)cc1)OC)c1cnccc1
• Canonical SMILES: COc1cc(C=O)ccc1OC(=O)c1cccnc1
• InChI: InChI=1S/C14H11NO4/c1-18-13-7-10(9-16)4-5-12(13)19-14(17)11-3-2-6-15-8-11/h2-9H,1H3
• InChIKey: NIEKGVVKLQOETF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl pyridine-3-carboxylate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl pyridine-3-carboxylate
• Synonyms: Nicotinic acid 4-formyl-2-methoxy-phenyl ester

Database IDs

• MDL Number: MFCD03150673
• PubChem SID: 164284918
• PubChem CID: 889780

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9698474
• LogD (pH = 7.4): 1.9718148
• Log P: 1.9718399
• Molar Refractivity: 68.7512 cm^3
• Polarizability: 26.018473 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.638

Product Information

• Purity: 95%