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

• ChemBase ID: 30853
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: n1c(cc(o1)CO)C(C)C
• Canonical SMILES: OCc1onc(c1)C(C)C
• InChI: InChI=1S/C7H11NO2/c1-5(2)7-3-6(4-9)10-8-7/h3,5,9H,4H2,1-2H3
• InChIKey: VMKFKVLYULJWFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14633-17-1
• MDL Number: MFCD10001572
• PubChem SID: 160994160
• PubChem CID: 14439316

CALCULATED PROPERTIES

• Acid pKa: 13.354669
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8653328
• LogD (pH = 7.4): 0.86533433
• Log P: 0.86533487
• Molar Refractivity: 37.9863 cm^3
• Polarizability: 14.243269 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

Product Information

• Empirical Formula (Hill Notation): C7H11NO2

DETAILS

Sigma Aldrich - CBR00160

Other Notes
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Legal Information
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