5-(3-chlorophenyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 57562
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: n1nc(oc1c1cc(ccc1)Cl)N
• Canonical SMILES: Clc1cccc(c1)c1nnc(o1)N
• InChI: InChI=1S/C8H6ClN3O/c9-6-3-1-2-5(4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
• InChIKey: ZESRETSPEZRIPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(3-chlorophenyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(3-Chlorophenyl)-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 1673-45-6
• MDL Number: MFCD01710628
• PubChem SID: 162062325
• PubChem CID: 121151

CALCULATED PROPERTIES

• Acid pKa: 12.889831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4388237
• LogD (pH = 7.4): 1.4388232
• Log P: 1.4388245
• Molar Refractivity: 61.0637 cm^3
• Polarizability: 18.757683 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false