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

• ChemBase ID: 260859
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: o1c(nnc1N)c1cc2c(cc1)CCC2
• Canonical SMILES: Nc1nnc(o1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C11H11N3O/c12-11-14-13-10(15-11)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H2,12,14)
• InChIKey: FVVBLLBPORFECO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09809732
• PubChem SID: 164316769
• PubChem CID: 18072253

CALCULATED PROPERTIES

• Acid pKa: 12.959675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8424652
• LogD (pH = 7.4): 1.8424642
• Log P: 1.8424654
• Molar Refractivity: 69.1401 cm^3
• Polarizability: 21.48711 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 275°C
• Hydrophobicity(logP): 1.421

Product Information

• Purity: 95%