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

• ChemBase ID: 279772
• Molecular Formular: C11H12ClN3O
• Molecular Mass: 237.68548
• Monoisotopic Mass: 237.0668897
• SMILES: n1c(onc1CCl)c1ccc(N(C)C)cc1
• Canonical SMILES: ClCc1noc(n1)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C11H12ClN3O/c1-15(2)9-5-3-8(4-6-9)11-13-10(7-12)14-16-11/h3-6H,7H2,1-2H3
• InChIKey: RQPVTOUISAJVKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylaniline
• Synonyms: N-{4-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenyl}-N,N-dimethylamine

Database IDs

• MDL Number: MFCD08444884
• PubChem SID: 164335682
• PubChem CID: 16228317

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1345088
• LogD (pH = 7.4): 3.136538
• Log P: 3.136564
• Molar Refractivity: 75.5819 cm^3
• Polarizability: 24.207787 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.466

Product Information

• Purity: 95%