2-phenyl-1-(pyridin-3-yl)ethan-1-ol

• ChemBase ID: 240340
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1(C(Cc2ccccc2)O)cnccc1
• Canonical SMILES: OC(c1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C13H13NO/c15-13(12-7-4-8-14-10-12)9-11-5-2-1-3-6-11/h1-8,10,13,15H,9H2
• InChIKey: JCSWRCJGPHOWJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-(pyridin-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-phenyl-1-(pyridin-3-yl)ethanol
• Synonyms: 2-phenyl-1-(pyridin-3-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD12153536
• PubChem SID: 164296250
• PubChem CID: 12365813

CALCULATED PROPERTIES

• Acid pKa: 14.122059
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.003984
• LogD (pH = 7.4): 2.0603442
• Log P: 2.061125
• Molar Refractivity: 59.7548 cm^3
• Polarizability: 23.260078 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.484

Product Information

• Purity: 95%