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

• ChemBase ID: 274140
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: n1c(noc1N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)N
• InChI: InChI=1S/C8H6ClN3O/c9-6-3-1-5(2-4-6)7-11-8(10)13-12-7/h1-4H,(H2,10,11,12)
• InChIKey: IDZRRWKAVUBFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09054682
• PubChem SID: 164330050
• PubChem CID: 606903

CALCULATED PROPERTIES

• Acid pKa: 11.657353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6202672
• LogD (pH = 7.4): 2.6202464
• Log P: 2.6202693
• Molar Refractivity: 61.0637 cm^3
• Polarizability: 18.757265 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 2.288

Product Information

• Purity: 95%