[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methanol

• ChemBase ID: 143665
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: CC(C)c1nc(no1)CO
• Canonical SMILES: OCc1noc(n1)C(C)C
• InChI: InChI=1S/C6H10N2O2/c1-4(2)6-7-5(3-9)8-10-6/h4,9H,3H2,1-2H3
• InChIKey: VGQFCAAVDHZPFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methanol
• IUPAC Traditional name: (5-isopropyl-1,2,4-oxadiazol-3-yl)methanol
• Synonyms: (5-isopropyl-1,2,4-oxadiazol-3-yl)methanol; (5-Isopropyl-1,2,4-oxadiazol-3-yl)methanol

Database IDs

• CAS Number: 915924-67-3
• MDL Number: MFCD08059903
• PubChem SID: 162237882
• PubChem CID: 28063892

CALCULATED PROPERTIES

• Acid pKa: 13.228346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8968221
• LogD (pH = 7.4): 0.8968215
• Log P: 0.89682215
• Molar Refractivity: 36.6428 cm^3
• Polarizability: 13.425664 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H10N2O2

DETAILS

Sigma Aldrich - CBR00256

Other Notes
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Legal Information
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