[6-(propan-2-yloxy)pyridin-3-yl]methanol

• ChemBase ID: 293355
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: OCc1ccc(OC(C)C)nc1
• Canonical SMILES: OCc1ccc(nc1)OC(C)C
• InChI: InChI=1S/C9H13NO2/c1-7(2)12-9-4-3-8(6-11)5-10-9/h3-5,7,11H,6H2,1-2H3
• InChIKey: NMJHNYJRGXZEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(propan-2-yloxy)pyridin-3-yl]methanol
• IUPAC Traditional name: (6-isopropoxypyridin-3-yl)methanol
• Synonyms: (6-Isopropoxypyridin-3-yl)methanol

Database IDs

• CAS Number: 1104461-69-9
• PubChem SID: 180678886
• PubChem CID: 46863889

CALCULATED PROPERTIES

• Acid pKa: 14.708629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1980145
• LogD (pH = 7.4): 1.1983881
• Log P: 1.1983929
• Molar Refractivity: 46.6611 cm^3
• Polarizability: 18.090149 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%