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

• ChemBase ID: 271884
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: n1c(noc1O)C(C)(C)C
• Canonical SMILES: Oc1onc(n1)C(C)(C)C
• InChI: InChI=1S/C6H10N2O2/c1-6(2,3)4-7-5(9)10-8-4/h1-3H3,(H,7,8,9)
• InChIKey: KPLBMUMCVZXMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16818275
• PubChem SID: 164327794
• PubChem CID: 23522839

CALCULATED PROPERTIES

• Acid pKa: 3.2082891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2707348
• LogD (pH = 7.4): 1.2355374
• Log P: 2.4895496
• Molar Refractivity: 36.4551 cm^3
• Polarizability: 13.419428 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.702

Product Information

• Purity: 95%