[6-(2,5-dimethylphenyl)pyridin-3-yl]methanol

• ChemBase ID: 811699
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: C(O)c1cnc(cc1)c1c(ccc(c1)C)C
• Canonical SMILES: OCc1ccc(nc1)c1cc(C)ccc1C
• InChI: InChI=1S/C14H15NO/c1-10-3-4-11(2)13(7-10)14-6-5-12(9-16)8-15-14/h3-8,16H,9H2,1-2H3
• InChIKey: MZOWOXGOWLUTLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(2,5-dimethylphenyl)pyridin-3-yl]methanol
• IUPAC Traditional name: [6-(2,5-dimethylphenyl)pyridin-3-yl]methanol
• Synonyms: 6-(2,5-DIMETHYLPHENYL)-3-PYRIDINEMETHANOL

Database IDs

• CAS Number: 887974-76-7

CALCULATED PROPERTIES

• Acid pKa: 14.707004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0401728
• LogD (pH = 7.4): 3.0480409
• Log P: 3.0481422
• Molar Refractivity: 65.5636 cm^3
• Polarizability: 26.439247 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%