5-tert-butyl-1,3,4-oxadiazol-2-ol

• ChemBase ID: 59414
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: o1c(nnc1O)C(C)(C)C
• Canonical SMILES: CC(c1nnc(o1)O)(C)C
• InChI: InChI=1S/C6H10N2O2/c1-6(2,3)4-7-8-5(9)10-4/h1-3H3,(H,8,9)
• InChIKey: RDYYZFFSCOVWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-1,3,4-oxadiazol-2-ol
• IUPAC Traditional name: 5-tert-butyl-1,3,4-oxadiazol-2-ol
• Synonyms: 5-tert-Butyl-1,3,4-oxadiazol-2-ol

Database IDs

• CAS Number: 7120-86-7
• MDL Number: MFCD18064637
• PubChem SID: 162064177
• PubChem CID: 81549

CALCULATED PROPERTIES

• Acid pKa: 3.8215973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15405038
• LogD (pH = 7.4): -0.46705306
• Log P: 1.2579714
• Molar Refractivity: 36.5809 cm^3
• Polarizability: 13.422144 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.954

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%