3-methyl-1,2,4-oxadiazol-5-ol

• ChemBase ID: 271882
• Molecular Formular: C3H4N2O2
• Molecular Mass: 100.07606
• Monoisotopic Mass: 100.02727738
• SMILES: n1c(onc1C)O
• Canonical SMILES: Cc1noc(n1)O
• InChI: InChI=1S/C3H4N2O2/c1-2-4-3(6)7-5-2/h1H3,(H,4,5,6)
• InChIKey: RKRLQDJTVWZXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52386-40-0
• MDL Number: MFCD09263975
• PubChem SID: 164327792
• PubChem CID: 9833976

CALCULATED PROPERTIES

• Acid pKa: 5.164023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21959364
• LogD (pH = 7.4): -1.1874909
• Log P: 0.71400404
• Molar Refractivity: 22.7527 cm^3
• Polarizability: 8.00645 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.375

Product Information

• Purity: 95%; 98%