5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 118154
• Molecular Formular: C9H7N3O3
• Molecular Mass: 205.17018
• Monoisotopic Mass: 205.0487411
• SMILES: o1c(nnc1N)c1cc2c(OCO2)cc1
• Canonical SMILES: Nc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H7N3O3/c10-9-12-11-8(15-9)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2,(H2,10,12)
• InChIKey: RDYBBDXAHGPAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-amine; 5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 80987-71-9
• MDL Number: MFCD00450153
• PubChem SID: 162089881
• PubChem CID: 3067251

CALCULATED PROPERTIES

• Acid pKa: 12.928879
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45801312
• LogD (pH = 7.4): 0.4580121
• Log P: 0.4580133
• Molar Refractivity: 62.0258 cm^3
• Polarizability: 19.386528 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Partition Coefficient: 1.929
• Hydrophobicity(logP): 0.023

Product Information

• Purity: 95%; 95+%