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

• ChemBase ID: 261736
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1(oc(nn1)N)C1Oc2c(C1)cccc2
• Canonical SMILES: Nc1nnc(o1)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C10H9N3O2/c11-10-13-12-9(15-10)8-5-6-3-1-2-4-7(6)14-8/h1-4,8H,5H2,(H2,11,13)
• InChIKey: WIRXXPMFPSECKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09814066
• PubChem SID: 164317646
• PubChem CID: 20120850

CALCULATED PROPERTIES

• Acid pKa: 11.492647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7018223
• LogD (pH = 7.4): 0.7017897
• Log P: 0.7018227
• Molar Refractivity: 54.615 cm^3
• Polarizability: 19.768217 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.529

Product Information

• Purity: 95%