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

• ChemBase ID: 71636
• Molecular Formular: C4H6N2O2
• Molecular Mass: 114.10264
• Monoisotopic Mass: 114.04292744
• SMILES: o1nc(nc1CO)C
• Canonical SMILES: Cc1nc(on1)CO
• InChI: InChI=1S/C4H6N2O2/c1-3-5-4(2-7)8-6-3/h7H,2H2,1H3
• InChIKey: OQKJMIGPYYWVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 112960-56-2
• MDL Number: MFCD08236813
• PubChem SID: 162037108
• PubChem CID: 14072448

CALCULATED PROPERTIES

• Acid pKa: 12.852823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28880936
• LogD (pH = 7.4): -0.28881085
• Log P: -0.2888093
• Molar Refractivity: 27.4414 cm^3
• Polarizability: 9.805124 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.275

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%; 98%