2-(pyridin-3-yl)propan-2-ol

• ChemBase ID: 88802
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: n1cc(ccc1)C(O)(C)C
• Canonical SMILES: CC(c1cccnc1)(O)C
• InChI: InChI=1S/C8H11NO/c1-8(2,10)7-4-3-5-9-6-7/h3-6,10H,1-2H3
• InChIKey: QYTIJLGACUHBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)propan-2-ol
• IUPAC Traditional name: 2-(pyridin-3-yl)propan-2-ol
• Synonyms: 2-(Pyridin-3-yl)propan-2-ol; 3-(2-Hydroxyprop-2-yl)pyridine

Database IDs

• CAS Number: 15031-77-3
• PubChem SID: 162075708
• PubChem CID: 10725403

CALCULATED PROPERTIES

• Acid pKa: 14.366682
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.63042617
• LogD (pH = 7.4): 0.684627
• Log P: 0.68537533
• Molar Refractivity: 39.774 cm^3
• Polarizability: 15.565246 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold