5-(4-aminophenyl)-1,3,4-oxadiazol-2-ol

• ChemBase ID: 43973
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: o1c(nnc1O)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1nnc(o1)O
• InChI: InChI=1S/C8H7N3O2/c9-6-3-1-5(2-4-6)7-10-11-8(12)13-7/h1-4H,9H2,(H,11,12)
• InChIKey: XYEUOVMKEQAHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-aminophenyl)-1,3,4-oxadiazol-2-ol
• IUPAC Traditional name: 5-(4-aminophenyl)-1,3,4-oxadiazol-2-ol
• Synonyms: 5-(4-Aminophenyl)-1,3,4-oxadiazol-2-ol

Database IDs

• MDL Number: MFCD02182673
• PubChem SID: 162048736
• PubChem CID: 279630

CALCULATED PROPERTIES

• Acid pKa: 4.120883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4690163
• LogD (pH = 7.4): -0.7313562
• Log P: 0.48777238
• Molar Refractivity: 58.2398 cm^3
• Polarizability: 17.49199 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C; 171 - 173 °C; 171-173°C
• Hydrophobicity(logP): 0.499

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%