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

• ChemBase ID: 268106
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: n1c(noc1c1ccccc1)C(O)O
• Canonical SMILES: OC(c1noc(n1)c1ccccc1)O
• InChI: InChI=1S/C9H8N2O3/c12-9(13)7-10-8(14-11-7)6-4-2-1-3-5-6/h1-5,9,12-13H
• InChIKey: PWVUAKNWLYSEPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547722
• PubChem SID: 164324016
• PubChem CID: 12569999

CALCULATED PROPERTIES

• Acid pKa: 10.043571
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2487186
• LogD (pH = 7.4): 1.2477462
• Log P: 1.248731
• Molar Refractivity: 59.3007 cm^3
• Polarizability: 18.831993 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.227

Product Information

• Purity: 95%