[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanol

• ChemBase ID: 37959
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: n1oc(cc1CC(C)C)CO
• Canonical SMILES: OCc1onc(c1)CC(C)C
• InChI: InChI=1S/C8H13NO2/c1-6(2)3-7-4-8(5-10)11-9-7/h4,6,10H,3,5H2,1-2H3
• InChIKey: PFZOTJPIMHFDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methylpropyl)-1,2-oxazol-5-yl]methanol
• IUPAC Traditional name: [3-(2-methylpropyl)-1,2-oxazol-5-yl]methanol
• Synonyms: (3-Isobutylisoxazol-5-yl)methanol

Database IDs

• CAS Number: 71502-42-6
• MDL Number: MFCD12028405
• PubChem SID: 161001266
• PubChem CID: 12920234

CALCULATED PROPERTIES

• Acid pKa: 13.357752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0539339
• LogD (pH = 7.4): 1.0539359
• Log P: 1.0539364
• Molar Refractivity: 42.5614 cm^3
• Polarizability: 16.074175 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false