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

• ChemBase ID: 116021
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(nc(no1)C)C1Oc2c(OC1)cccc2
• Canonical SMILES: Cc1noc(n1)C1COc2c(O1)cccc2
• InChI: InChI=1S/C11H10N2O3/c1-7-12-11(16-13-7)10-6-14-8-4-2-3-5-9(8)15-10/h2-5,10H,6H2,1H3
• InChIKey: LYFPXYFMATWGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091806
• PubChem SID: 162101214
• PubChem CID: 52993097

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8068811
• LogD (pH = 7.4): 1.8068811
• Log P: 1.8068811
• Molar Refractivity: 55.9408 cm^3
• Polarizability: 21.159487 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.577

Product Information

• Purity: 95+%