5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 116230
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: o1c(nnc1N)c1cc2c(OCCO2)cc1
• Canonical SMILES: Nc1nnc(o1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H9N3O3/c11-10-13-12-9(16-10)6-1-2-7-8(5-6)15-4-3-14-7/h1-2,5H,3-4H2,(H2,11,13)
• InChIKey: OGKQGHXOQYDRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 1039933-90-8
• MDL Number: MFCD11188981
• PubChem SID: 162101181
• PubChem CID: 28938024

CALCULATED PROPERTIES

• Acid pKa: 12.936415
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3479122
• LogD (pH = 7.4): 0.34791118
• Log P: 0.34791237
• Molar Refractivity: 67.2163 cm^3
• Polarizability: 21.214956 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Partition Coefficient: 1.81
• Hydrophobicity(logP): 0.863

Product Information

• Purity: 95%; 95+%