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

• ChemBase ID: 117856
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: c1(oc(nn1)N)C1Oc2c(OC1)cccc2
• Canonical SMILES: Nc1nnc(o1)C1COc2c(O1)cccc2
• InChI: InChI=1S/C10H9N3O3/c11-10-13-12-9(16-10)8-5-14-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H2,11,13)
• InChIKey: RCXFDMQIMKOVCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09808054
• PubChem SID: 162089716
• PubChem CID: 20120719

CALCULATED PROPERTIES

• Acid pKa: 11.485912
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33273754
• LogD (pH = 7.4): 0.33270445
• Log P: 0.33273798
• Molar Refractivity: 55.7996 cm^3
• Polarizability: 20.570978 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Partition Coefficient: 1.731
• Hydrophobicity(logP): 0.399

Product Information

• Purity: 95%; 95+%