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

• ChemBase ID: 59230
• Molecular Formular: C4H6N2O2
• Molecular Mass: 114.10264
• Monoisotopic Mass: 114.04292744
• SMILES: o1c(nc(n1)CO)C
• Canonical SMILES: OCc1noc(n1)C
• InChI: InChI=1S/C4H6N2O2/c1-3-5-4(2-7)6-8-3/h7H,2H2,1H3
• InChIKey: QAMJOTCGJONJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25977-23-5
• MDL Number: MFCD08059801
• PubChem SID: 162063993
• PubChem CID: 16767502

CALCULATED PROPERTIES

• Acid pKa: 13.232464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28880933
• LogD (pH = 7.4): -0.28880996
• Log P: -0.2888093
• Molar Refractivity: 27.4414 cm^3
• Polarizability: 9.805479 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
• TSCA Listed: false

Product Information

• Purity: 95%; 98%