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

• ChemBase ID: 42892
• Molecular Formular: C10H10ClN3O
• Molecular Mass: 223.6589
• Monoisotopic Mass: 223.05123964
• SMILES: n1c(oc(n1)CNC)c1ccc(cc1)Cl
• Canonical SMILES: CNCc1nnc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H10ClN3O/c1-12-6-9-13-14-10(15-9)7-2-4-8(11)5-3-7/h2-5,12H,6H2,1H3
• InChIKey: CGESIXVBLHONGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl}(methyl)amine
• IUPAC Traditional name: {[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl}(methyl)amine
• Synonyms: [5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine

Database IDs

• MDL Number: MFCD09972216
• PubChem SID: 162047655
• PubChem CID: 25918818

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7517597
• LogD (pH = 7.4): 0.86930704
• Log P: 1.2150158
• Molar Refractivity: 69.465 cm^3
• Polarizability: 22.803497 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58 °C; 56-58°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%