(5-methyl-1,3,4-oxadiazol-2-yl)methanol

• ChemBase ID: 268039
• Molecular Formular: C4H6N2O2
• Molecular Mass: 114.10264
• Monoisotopic Mass: 114.04292744
• SMILES: n1nc(oc1CO)C
• Canonical SMILES: Cc1nnc(o1)CO
• InChI: InChI=1S/C4H6N2O2/c1-3-5-6-4(2-7)8-3/h7H,2H2,1H3
• InChIKey: LCLOUZXOEJVYFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1,3,4-oxadiazol-2-yl)methanol
• IUPAC Traditional name: (5-methyl-1,3,4-oxadiazol-2-yl)methanol
• Synonyms: (5-methyl-1,3,4-oxadiazol-2-yl)methanol

Database IDs

• CAS Number: 915924-37-7
• MDL Number: MFCD08059900
• PubChem SID: 164323949
• PubChem CID: 20201477

CALCULATED PROPERTIES

• Acid pKa: 12.958139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6164331
• LogD (pH = 7.4): -1.6164342
• Log P: -1.616433
• Molar Refractivity: 27.5672 cm^3
• Polarizability: 9.805471 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -2.175

Product Information

• Purity: 95%