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

• ChemBase ID: 82821
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: n1c(cccc1)C(O)(C)C
• Canonical SMILES: CC(c1ccccn1)(O)C
• InChI: InChI=1S/C8H11NO/c1-8(2,10)7-5-3-4-6-9-7/h3-6,10H,1-2H3
• InChIKey: LUZJNRNNOOBBDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37988-38-8
• MDL Number: MFCD00209259
• PubChem SID: 162069940
• PubChem CID: 2779146

CALCULATED PROPERTIES

• Acid pKa: 13.935311
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0288489
• LogD (pH = 7.4): 1.0706635
• Log P: 1.0712256
• Molar Refractivity: 39.402 cm^3
• Polarizability: 15.566518 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/Store under Argon