[6-(5-fluoro-2-methoxyphenyl)pyridin-3-yl]methanol

• ChemBase ID: 811700
• Molecular Formular: C13H12FNO2
• Molecular Mass: 233.2382832
• Monoisotopic Mass: 233.08520685
• SMILES: C(O)c1cnc(cc1)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1ccc(cn1)CO)F
• InChI: InChI=1S/C13H12FNO2/c1-17-13-5-3-10(14)6-11(13)12-4-2-9(8-16)7-15-12/h2-7,16H,8H2,1H3
• InChIKey: GXUATMLLSRMYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(5-fluoro-2-methoxyphenyl)pyridin-3-yl]methanol
• IUPAC Traditional name: [6-(5-fluoro-2-methoxyphenyl)pyridin-3-yl]methanol
• Synonyms: 6-(5-FLUORO-2-METHOXYPHENYL)-3-PYRIDINEMETHANOL

Database IDs

• CAS Number: 887974-62-1

CALCULATED PROPERTIES

• Acid pKa: 14.680399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0045054
• LogD (pH = 7.4): 2.006307
• Log P: 2.00633
• Molar Refractivity: 62.1608 cm^3
• Polarizability: 25.002014 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%