5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 118158
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: o1c(nnc1Cc1cc2c(OCCO2)cc1)N
• Canonical SMILES: Nc1nnc(o1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H11N3O3/c12-11-14-13-10(17-11)6-7-1-2-8-9(5-7)16-4-3-15-8/h1-2,5H,3-4,6H2,(H2,12,14)
• InChIKey: OSQYCHOACAIRME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD11986958
• PubChem SID: 162091146
• PubChem CID: 33679854

CALCULATED PROPERTIES

• Acid pKa: 12.761047
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2805463
• LogD (pH = 7.4): 0.28054488
• Log P: 0.28054667
• Molar Refractivity: 61.2773 cm^3
• Polarizability: 22.319784 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.907

Product Information

• Purity: 95+%