6-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2,3-dimethylquinoxaline

• ChemBase ID: 40373
• Molecular Formular: C13H11ClN4O
• Molecular Mass: 274.70564
• Monoisotopic Mass: 274.06213867
• SMILES: n1c(oc(n1)CCl)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: ClCc1nnc(o1)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C13H11ClN4O/c1-7-8(2)16-11-5-9(3-4-10(11)15-7)13-18-17-12(6-14)19-13/h3-5H,6H2,1-2H3
• InChIKey: YDBUYGGWNJPSQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2,3-dimethylquinoxaline
• IUPAC Traditional name: 6-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2,3-dimethylquinoxaline
• Synonyms: 6-[5-(Chloromethyl)-1,3,4-oxadiazol-2-yl]-2,3-dimethylquinoxaline

Database IDs

• MDL Number: MFCD07366536
• PubChem SID: 162045136
• PubChem CID: 2763467

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.228298
• LogD (pH = 7.4): 1.2284355
• Log P: 1.2284372
• Molar Refractivity: 81.8545 cm^3
• Polarizability: 28.631935 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185 °C; 183-185°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%