3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]aniline

• ChemBase ID: 800939
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: Nc1cc(ccc1)c1noc(n1)CCl
• Canonical SMILES: ClCc1onc(n1)c1cccc(c1)N
• InChI: InChI=1S/C9H8ClN3O/c10-5-8-12-9(13-14-8)6-2-1-3-7(11)4-6/h1-4H,5,11H2
• InChIKey: AHCZAZOXRKPNHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]aniline
• IUPAC Traditional name: 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]aniline
• Synonyms: 3-(5-Chloromethyl-[1,2,4]oxadiazol-3-yl)-phenylamine

Database IDs

• CAS Number: 6595-79-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1521783
• LogD (pH = 7.4): 2.153431
• Log P: 2.153447
• Molar Refractivity: 65.9795 cm^3
• Polarizability: 20.545483 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%