5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 116065
• Molecular Formular: C10H9N3O4
• Molecular Mass: 235.19616
• Monoisotopic Mass: 235.05930578
• SMILES: o1c(nnc1COc1cc2c(OCO2)cc1)N
• Canonical SMILES: Nc1nnc(o1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H9N3O4/c11-10-13-12-9(17-10)4-14-6-1-2-7-8(3-6)16-5-15-7/h1-3H,4-5H2,(H2,11,13)
• InChIKey: ZWLQYWLPNBRCRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[(1,3-benzodioxol-5-yloxy)methyl]-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD20229221
• PubChem SID: 162100859
• PubChem CID: 52903756

CALCULATED PROPERTIES

• Acid pKa: 11.507273
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.07321094
• LogD (pH = 7.4): 0.07317946
• Log P: 0.073211364
• Molar Refractivity: 57.327 cm^3
• Polarizability: 21.30703 Å^3
• Polar Surface Area: 92.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.713

Product Information

• Purity: 95+%