5-[3-(benzyloxy)phenyl]pyridine-3-carboxylic acid

• ChemBase ID: 290664
• Molecular Formular: C19H15NO3
• Molecular Mass: 305.3273
• Monoisotopic Mass: 305.10519335
• SMILES: O=C(O)c1cncc(c2cccc(OCc3ccccc3)c2)c1
• Canonical SMILES: OC(=O)c1cncc(c1)c1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C19H15NO3/c21-19(22)17-9-16(11-20-12-17)15-7-4-8-18(10-15)23-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,21,22)
• InChIKey: ZGYYOXUXEQFTPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(benzyloxy)phenyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[3-(benzyloxy)phenyl]pyridine-3-carboxylic acid
• Synonyms: 5-(3-(Benzyloxy)phenyl)nicotinic acid

Database IDs

• CAS Number: 893740-67-5
• PubChem SID: 180676195
• PubChem CID: 20100236

CALCULATED PROPERTIES

• Acid pKa: 3.9704459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8552309
• LogD (pH = 7.4): 0.33531308
• Log P: 3.240623
• Molar Refractivity: 87.3693 cm^3
• Polarizability: 34.83126 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%