(3-phenyl-1,2,4-oxadiazol-5-yl)methanediol

• ChemBase ID: 267941
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: n1c(onc1c1ccccc1)C(O)O
• Canonical SMILES: OC(c1onc(n1)c1ccccc1)O
• InChI: InChI=1S/C9H8N2O3/c12-9(13)8-10-7(11-14-8)6-4-2-1-3-5-6/h1-5,9,12-13H
• InChIKey: RULADBDRZFLHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622046
• PubChem SID: 164323851
• PubChem CID: 12569995

CALCULATED PROPERTIES

• Acid pKa: 9.709548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2487042
• LogD (pH = 7.4): 1.2466089
• Log P: 1.248731
• Molar Refractivity: 59.4265 cm^3
• Polarizability: 18.83052 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): -0.227

Product Information

• Purity: 95%