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

• ChemBase ID: 235307
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: c1(c(non1)N)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nonc1N
• InChI: InChI=1S/C8H6ClN3O/c9-6-3-1-2-5(4-6)7-8(10)12-13-11-7/h1-4H,(H2,10,12)
• InChIKey: SFTKVPSMNAPDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11574180
• PubChem SID: 164291217
• PubChem CID: 28907848

CALCULATED PROPERTIES

• Acid pKa: 13.944318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.964743
• LogD (pH = 7.4): 1.9647429
• Log P: 1.964743
• Molar Refractivity: 51.0115 cm^3
• Polarizability: 19.409367 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 2.707

Product Information

• Purity: 95%