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

• ChemBase ID: 90221
• Molecular Formular: C4H6N2O2
• Molecular Mass: 114.10264
• Monoisotopic Mass: 114.04292744
• SMILES: o1nc(c(n1)C)CO
• Canonical SMILES: Cc1nonc1CO
• InChI: InChI=1S/C4H6N2O2/c1-3-4(2-7)6-8-5-3/h7H,2H2,1H3
• InChIKey: SOLPMMNZIDPBSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00456449
• PubChem SID: 162077059
• PubChem CID: 1896971

CALCULATED PROPERTIES

• Acid pKa: 13.2976675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9924166
• LogD (pH = 7.4): -0.99241716
• Log P: -0.9924166
• Molar Refractivity: 27.3138 cm^3
• Polarizability: 9.808687 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.655

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%