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

• ChemBase ID: 116255
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: o1c(nnc1N)c1cc(c(cc1)C)C
• Canonical SMILES: Nc1nnc(o1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C10H11N3O/c1-6-3-4-8(5-7(6)2)9-12-13-10(11)14-9/h3-5H,1-2H3,(H2,11,13)
• InChIKey: NAONXQCGDDBKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1016528-42-9
• MDL Number: MFCD09807228
• PubChem SID: 162101184
• PubChem CID: 20119063

CALCULATED PROPERTIES

• Acid pKa: 12.96493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8616225
• LogD (pH = 7.4): 1.8616215
• Log P: 1.8616226
• Molar Refractivity: 66.3413 cm^3
• Polarizability: 20.37483 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.85

Product Information

• Purity: 95+%