5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 115836
• Molecular Formular: C9H12N4O2
• Molecular Mass: 208.21718
• Monoisotopic Mass: 208.09602564
• SMILES: c1(c(onc1C)C)CCc1oc(nn1)N
• Canonical SMILES: Nc1nnc(o1)CCc1c(C)noc1C
• InChI: InChI=1S/C9H12N4O2/c1-5-7(6(2)15-13-5)3-4-8-11-12-9(10)14-8/h3-4H2,1-2H3,(H2,10,12)
• InChIKey: TYGPVEUIWGAYSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD16652968
• PubChem SID: 162101458
• PubChem CID: 49657855

CALCULATED PROPERTIES

• Acid pKa: 12.973306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09261525
• LogD (pH = 7.4): -0.092542335
• Log P: -0.0925403
• Molar Refractivity: 56.1041 cm^3
• Polarizability: 19.336601 Å^3
• Polar Surface Area: 90.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.276

Product Information

• Purity: 95+%