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

• ChemBase ID: 286676
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: n1c(onc1N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1onc(n1)N
• InChI: InChI=1S/C8H6ClN3O/c9-6-3-1-5(2-4-6)7-11-8(10)12-13-7/h1-4H,(H2,10,12)
• InChIKey: UBOJOYQWDUFKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11109156
• PubChem SID: 180672207
• PubChem CID: 33752257

CALCULATED PROPERTIES

• Acid pKa: 13.372911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.129944
• LogD (pH = 7.4): 2.129946
• Log P: 2.1299465
• Molar Refractivity: 61.2269 cm^3
• Polarizability: 18.758896 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 2.288

Product Information

• Purity: 95%