1-(pyridin-2-yl)propan-2-ol

• ChemBase ID: 58749
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1cnc(cc1)CC(O)C
• Canonical SMILES: CC(Cc1ccccn1)O
• InChI: InChI=1S/C8H11NO/c1-7(10)6-8-4-2-3-5-9-8/h2-5,7,10H,6H2,1H3
• InChIKey: GAMOMPUVNAWKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)propan-2-ol
• IUPAC Traditional name: 1-(pyridin-2-yl)propan-2-ol
• Synonyms: 1-Pyridin-2-ylpropan-2-ol; 1-(2-pyridinyl)-2-propanol

Database IDs

• CAS Number: 5307-19-7
• MDL Number: MFCD01691728
• PubChem SID: 162063512
• PubChem CID: 578865

CALCULATED PROPERTIES

• Acid pKa: 15.391616
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5444049
• LogD (pH = 7.4): 0.72045356
• Log P: 0.7232833
• Molar Refractivity: 39.313 cm^3
• Polarizability: 15.493101 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