3-(4-methoxyphenyl)pyridine

• ChemBase ID: 796621
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: n1cc(ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cccnc1
• InChI: InChI=1S/C12H11NO/c1-14-12-6-4-10(5-7-12)11-3-2-8-13-9-11/h2-9H,1H3
• InChIKey: BNRHRNXOYYLECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)pyridine
• IUPAC Traditional name: 3-(4-methoxyphenyl)pyridine
• Synonyms: 3-(4-Methoxyphenyl)pyridine

Database IDs

• CAS Number: 5958-02-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1827943
• LogD (pH = 7.4): 2.2442694
• Log P: 2.2451274
• Molar Refractivity: 55.5005 cm^3
• Polarizability: 22.972595 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%