1-(3-methylpyridin-2-yl)propan-2-ol

• ChemBase ID: 58748
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1cnc(c(c1)C)CC(O)C
• Canonical SMILES: CC(Cc1ncccc1C)O
• InChI: InChI=1S/C9H13NO/c1-7-4-3-5-10-9(7)6-8(2)11/h3-5,8,11H,6H2,1-2H3
• InChIKey: YXIMDTJVMWSKFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyridin-2-yl)propan-2-ol
• IUPAC Traditional name: 1-(3-methylpyridin-2-yl)propan-2-ol
• Synonyms: 1-(3-Methylpyridin-2-yl)propan-2-ol

Database IDs

• MDL Number: MFCD08572169
• PubChem SID: 162063511
• PubChem CID: 16640570

CALCULATED PROPERTIES

• Acid pKa: 15.404719
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.84461087
• LogD (pH = 7.4): 1.2283179
• Log P: 1.2367047
• Molar Refractivity: 44.3542 cm^3
• Polarizability: 17.258673 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false