(5-tert-butyl-1,3-oxazol-2-yl)methanol

• ChemBase ID: 284324
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: c1(oc(nc1)CO)C(C)(C)C
• Canonical SMILES: OCc1ncc(o1)C(C)(C)C
• InChI: InChI=1S/C8H13NO2/c1-8(2,3)6-4-9-7(5-10)11-6/h4,10H,5H2,1-3H3
• InChIKey: YGORQZWUQNACLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-tert-butyl-1,3-oxazol-2-yl)methanol
• IUPAC Traditional name: (5-tert-butyl-1,3-oxazol-2-yl)methanol
• Synonyms: (5-tert-butyl-1,3-oxazol-2-yl)methanol

Database IDs

• MDL Number: MFCD12138053
• PubChem SID: 180669855
• PubChem CID: 22731089

CALCULATED PROPERTIES

• Acid pKa: 13.164569
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.68600935
• LogD (pH = 7.4): 0.6860105
• Log P: 0.68601125
• Molar Refractivity: 41.4537 cm^3
• Polarizability: 16.073767 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.379

Product Information

• Purity: 95%