[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine

• ChemBase ID: 121665
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: n1c(noc1CN)c1ccc(cc1)Cl
• Canonical SMILES: NCc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H8ClN3O/c10-7-3-1-6(2-4-7)9-12-8(5-11)14-13-9/h1-4H,5,11H2
• InChIKey: USMFKHRKUSNPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
• IUPAC Traditional name: [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
• Synonyms: (3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl)methanamine; [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamine

Database IDs

• MDL Number: MFCD06738201
• PubChem SID: 162216018
• PubChem CID: 2996883

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4004132
• LogD (pH = 7.4): 1.8315002
• Log P: 2.0116742
• Molar Refractivity: 64.6904 cm^3
• Polarizability: 20.966118 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.261

Product Information

• Purity: 95%; 98%