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

• ChemBase ID: 115798
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: o1c(nnc1N)c1cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)c1nnc(o1)N
• InChI: InChI=1S/C11H13N3O2/c1-6-4-8(5-7(2)9(6)15-3)10-13-14-11(12)16-10/h4-5H,1-3H3,(H2,12,14)
• InChIKey: HAISZXPZRAGZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652953
• PubChem SID: 162100848
• PubChem CID: 49657836

CALCULATED PROPERTIES

• Acid pKa: 12.986868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7039511
• LogD (pH = 7.4): 1.7039503
• Log P: 1.7039514
• Molar Refractivity: 72.8045 cm^3
• Polarizability: 22.90464 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.846

Product Information

• Purity: 95+%