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

• ChemBase ID: 814560
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: C(O)c1ncccc1C(C)C
• Canonical SMILES: OCc1ncccc1C(C)C
• InChI: InChI=1S/C9H13NO/c1-7(2)8-4-3-5-10-9(8)6-11/h3-5,7,11H,6H2,1-2H3
• InChIKey: GKGKTEJRZINVAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(propan-2-yl)pyridin-2-yl]methanol
• IUPAC Traditional name: (3-isopropylpyridin-2-yl)methanol
• Synonyms: (3-isopropylpyridin-2-yl)methanol

Database IDs

• CAS Number: 780800-73-9

CALCULATED PROPERTIES

• Acid pKa: 14.219172
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1683197
• LogD (pH = 7.4): 1.3124864
• Log P: 1.3147047
• Molar Refractivity: 44.3856 cm^3
• Polarizability: 17.331814 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%