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

• ChemBase ID: 118138
• Molecular Formular: C10H7N3O2
• Molecular Mass: 201.18148
• Monoisotopic Mass: 201.05382648
• SMILES: c1(oc(nn1)N)c1oc2c(c1)cccc2
• Canonical SMILES: Nc1nnc(o1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C10H7N3O2/c11-10-13-12-9(15-10)8-5-6-3-1-2-4-7(6)14-8/h1-5H,(H2,11,13)
• InChIKey: MCQZCCPTTFOHBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09940004
• PubChem SID: 162089754
• PubChem CID: 22434224

CALCULATED PROPERTIES

• Acid pKa: 12.0374775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91390425
• LogD (pH = 7.4): 0.91389495
• Log P: 0.91390437
• Molar Refractivity: 64.9775 cm^3
• Polarizability: 21.246437 Å^3
• Polar Surface Area: 78.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.189

Product Information

• Purity: 95+%