2-tert-butylpyridin-3-ol

• ChemBase ID: 243321
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1(C(C)(C)C)ncccc1O
• Canonical SMILES: Oc1cccnc1C(C)(C)C
• InChI: InChI=1S/C9H13NO/c1-9(2,3)8-7(11)5-4-6-10-8/h4-6,11H,1-3H3
• InChIKey: BRRWAHBFRAJUFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylpyridin-3-ol
• IUPAC Traditional name: 2-tert-butylpyridin-3-ol
• Synonyms: 2-tert-butylpyridin-3-ol

Database IDs

• MDL Number: MFCD00296985
• PubChem SID: 164299231
• PubChem CID: 173956

CALCULATED PROPERTIES

• Acid pKa: 9.910262
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.037898
• LogD (pH = 7.4): 2.374277
• Log P: 2.3829148
• Molar Refractivity: 44.1759 cm^3
• Polarizability: 17.322927 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.658

Product Information

• Purity: 95%