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

• ChemBase ID: 118155
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: o1c(nnc1Cc1cc2c(OCO2)cc1)N
• Canonical SMILES: Nc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H9N3O3/c11-10-13-12-9(16-10)4-6-1-2-7-8(3-6)15-5-14-7/h1-3H,4-5H2,(H2,11,13)
• InChIKey: WEBXIJWZRFPIPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14731-90-9
• MDL Number: MFCD11986955
• PubChem SID: 162098477
• PubChem CID: 612952

CALCULATED PROPERTIES

• Acid pKa: 12.760535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39064726
• LogD (pH = 7.4): 0.39064583
• Log P: 0.39064762
• Molar Refractivity: 56.0868 cm^3
• Polarizability: 20.494171 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.017

Product Information

• Purity: 95+%