3-(chloromethyl)-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 275440
• Molecular Formular: C11H9ClN2O3
• Molecular Mass: 252.65376
• Monoisotopic Mass: 252.03016984
• SMILES: c1(nc(no1)CCl)C1Oc2c(OC1)cccc2
• Canonical SMILES: ClCc1noc(n1)C1COc2c(O1)cccc2
• InChI: InChI=1S/C11H9ClN2O3/c12-5-10-13-11(17-14-10)9-6-15-7-3-1-2-4-8(7)16-9/h1-4,9H,5-6H2
• InChIKey: ICQQDAVSNAADFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(chloromethyl)-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,2,4-oxadiazole
• Synonyms: 3-(chloromethyl)-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD11189777
• PubChem SID: 164331350
• PubChem CID: 43120214

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3840616
• LogD (pH = 7.4): 2.3840616
• Log P: 2.3840616
• Molar Refractivity: 60.694 cm^3
• Polarizability: 23.129496 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.738

Product Information

• Purity: 95%