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

• ChemBase ID: 256046
• Molecular Formular: C10H7N5O2
• Molecular Mass: 229.19488
• Monoisotopic Mass: 229.05997449
• SMILES: c1(c2oc(nn2)c2ccccc2)oc(nn1)N
• Canonical SMILES: Nc1nnc(o1)c1nnc(o1)c1ccccc1
• InChI: InChI=1S/C10H7N5O2/c11-10-15-14-9(17-10)8-13-12-7(16-8)6-4-2-1-3-5-6/h1-5H,(H2,11,15)
• InChIKey: PSFDQYCVZZJBBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686733
• PubChem SID: 164311956
• PubChem CID: 13407487

CALCULATED PROPERTIES

• Acid pKa: 11.155662
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21853378
• LogD (pH = 7.4): 0.21846302
• Log P: 0.21853471
• Molar Refractivity: 92.2515 cm^3
• Polarizability: 21.675673 Å^3
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.401

Product Information

• Purity: 95%