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

• ChemBase ID: 259818
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: o1c(nnc1Cc1ccc(Cl)cc1)N
• Canonical SMILES: Clc1ccc(cc1)Cc1nnc(o1)N
• InChI: InChI=1S/C9H8ClN3O/c10-7-3-1-6(2-4-7)5-8-12-13-9(11)14-8/h1-4H,5H2,(H2,11,13)
• InChIKey: CSYAPQQQRVPGKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09028354
• PubChem SID: 164315728
• PubChem CID: 356890

CALCULATED PROPERTIES

• Acid pKa: 12.762103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3714584
• LogD (pH = 7.4): 1.371457
• Log P: 1.3714588
• Molar Refractivity: 55.1247 cm^3
• Polarizability: 19.85724 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.117

Product Information

• Purity: 95%