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

• ChemBase ID: 76575
• Molecular Formular: C3H4N2O2
• Molecular Mass: 100.07606
• Monoisotopic Mass: 100.02727738
• SMILES: n1c(c(no1)O)C
• Canonical SMILES: Oc1nonc1C
• InChI: InChI=1S/C3H4N2O2/c1-2-3(6)5-7-4-2/h1H3,(H,5,6)
• InChIKey: YSWCOZLKVYMBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03990555
• PubChem SID: 162041479
• PubChem CID: 1415514

CALCULATED PROPERTIES

• Acid pKa: 4.2920456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1142087
• LogD (pH = 7.4): -1.6456058
• Log P: -0.015646528
• Molar Refractivity: 23.3145 cm^3
• Polarizability: 8.006698 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant