[6-(3-bromophenyl)pyridin-3-yl]methanol

• ChemBase ID: 811680
• Molecular Formular: C12H10BrNO
• Molecular Mass: 264.1179
• Monoisotopic Mass: 262.99457595
• SMILES: C(O)c1cnc(cc1)c1cc(ccc1)Br
• Canonical SMILES: OCc1ccc(nc1)c1cccc(c1)Br
• InChI: InChI=1S/C12H10BrNO/c13-11-3-1-2-10(6-11)12-5-4-9(8-15)7-14-12/h1-7,15H,8H2
• InChIKey: VJGZJOUDUIFXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(3-bromophenyl)pyridin-3-yl]methanol
• IUPAC Traditional name: [6-(3-bromophenyl)pyridin-3-yl]methanol
• Synonyms: 6-(3-BROMOPHENYL)-3-PYRIDINEMETHANOL

Database IDs

• CAS Number: 887974-56-3

CALCULATED PROPERTIES

• Acid pKa: 14.704148
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.778125
• LogD (pH = 7.4): 2.7898996
• Log P: 2.790052
• Molar Refractivity: 63.104 cm^3
• Polarizability: 25.504553 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%