4-(5-amino-1,3,4-oxadiazol-2-yl)phenol

• ChemBase ID: 90693
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: Oc1ccc(cc1)c1nnc(o1)N
• Canonical SMILES: Oc1ccc(cc1)c1nnc(o1)N
• InChI: InChI=1S/C8H7N3O2/c9-8-11-10-7(13-8)5-1-3-6(12)4-2-5/h1-4,12H,(H2,9,11)
• InChIKey: IEQCJAQNEVFLQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-1,3,4-oxadiazol-2-yl)phenol
• IUPAC Traditional name: 4-(5-amino-1,3,4-oxadiazol-2-yl)phenol
• Synonyms: 5-Amino-2-(4-hydroxyphenyl)-1,3,4-oxadiazole; 5-(4-Hydroxyphenyl)-1,3,4-oxadiazol-2-amine; 4-(5-Amino-1,3,4-oxadiazol-2-yl)phenol

Database IDs

• CAS Number: 1750-79-4
• MDL Number: MFCD00469202
• PubChem SID: 162077447
• PubChem CID: 5914655

CALCULATED PROPERTIES

• Acid pKa: 9.035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.53108674
• LogD (pH = 7.4): 0.52133304
• Log P: 0.53121454
• Molar Refractivity: 58.2398 cm^3
• Polarizability: 17.48061 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.434

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%