2-(tert-butoxy)pyridin-3-ol

• ChemBase ID: 248400
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1(OC(C)(C)C)ncccc1O
• Canonical SMILES: Oc1cccnc1OC(C)(C)C
• InChI: InChI=1S/C9H13NO2/c1-9(2,3)12-8-7(11)5-4-6-10-8/h4-6,11H,1-3H3
• InChIKey: SKXQQKOPAZBPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butoxy)pyridin-3-ol
• IUPAC Traditional name: 2-(tert-butoxy)pyridin-3-ol
• Synonyms: 2-(tert-butoxy)pyridin-3-ol

Database IDs

• MDL Number: MFCD16997038
• PubChem SID: 164304310
• PubChem CID: 71758479

CALCULATED PROPERTIES

• Acid pKa: 9.178767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9407971
• LogD (pH = 7.4): 1.9356956
• Log P: 1.942754
• Molar Refractivity: 46.4643 cm^3
• Polarizability: 18.083681 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.766

Product Information

• Purity: 95%