5-(2,3-dimethylphenyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 308623
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: c1(oc(nn1)N)c1c(c(ccc1)C)C
• Canonical SMILES: Nc1nnc(o1)c1cccc(c1C)C
• InChI: InChI=1S/C10H11N3O/c1-6-4-3-5-8(7(6)2)9-12-13-10(11)14-9/h3-5H,1-2H3,(H2,11,13)
• InChIKey: HOSDCDUIGPFCKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1016705-98-8
• MDL Number: MFCD09807838

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8616219
• LogD (pH = 7.4): 1.8616214
• Log P: 1.8616226
• Molar Refractivity: 66.3413 cm^3
• Polarizability: 20.37589 Å^3
• Polar Surface Area: 64.94 Å^2