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

• ChemBase ID: 37922
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: n1oc(cc1CO)C(C)C
• Canonical SMILES: OCc1noc(c1)C(C)C
• InChI: InChI=1S/C7H11NO2/c1-5(2)7-3-6(4-9)8-10-7/h3,5,9H,4H2,1-2H3
• InChIKey: FUQOVKGUDYTDCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(propan-2-yl)-1,2-oxazol-3-yl]methanol
• IUPAC Traditional name: (5-isopropyl-1,2-oxazol-3-yl)methanol
• Synonyms: (5-Isopropylisoxazol-3-yl)methanol; (5-isopropyl-3-isoxazolyl)methanol

Database IDs

• CAS Number: 123770-63-8
• MDL Number: MFCD09859255
• PubChem SID: 161001229
• PubChem CID: 25220768

CALCULATED PROPERTIES

• Acid pKa: 13.761322
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7389693
• LogD (pH = 7.4): 0.7389697
• Log P: 0.73896986
• Molar Refractivity: 37.939 cm^3
• Polarizability: 14.245332 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false