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

• ChemBase ID: 272778
• Molecular Formular: C5H8N2O2
• Molecular Mass: 128.12922
• Monoisotopic Mass: 128.05857751
• SMILES: c1(nnc(o1)C)C(O)C
• Canonical SMILES: Cc1nnc(o1)C(O)C
• InChI: InChI=1S/C5H8N2O2/c1-3(8)5-7-6-4(2)9-5/h3,8H,1-2H3
• InChIKey: WCUWYKIMDAACPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18785456
• PubChem SID: 164328688
• PubChem CID: 54592670

CALCULATED PROPERTIES

• Acid pKa: 12.968616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0476688
• LogD (pH = 7.4): -1.04767
• Log P: -1.0476688
• Molar Refractivity: 32.0611 cm^3
• Polarizability: 11.611303 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.866

Product Information

• Purity: 95%