5-tert-butylpyridin-2-ol

• ChemBase ID: 798909
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: n1c(ccc(c1)C(C)(C)C)O
• Canonical SMILES: Oc1ccc(cn1)C(C)(C)C
• InChI: InChI=1S/C9H13NO/c1-9(2,3)7-4-5-8(11)10-6-7/h4-6H,1-3H3,(H,10,11)
• InChIKey: LHRUDEBUIUHOFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butylpyridin-2-ol
• IUPAC Traditional name: 5-tert-butylpyridin-2-ol
• Synonyms: 5-tert-butylpyridin-2-ol

Database IDs

• CAS Number: 1159819-76-7

CALCULATED PROPERTIES

• Acid pKa: 12.021553
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5908656
• LogD (pH = 7.4): 2.5915034
• Log P: 2.591522
• Molar Refractivity: 44.8614 cm^3
• Polarizability: 17.323668 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%