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

• ChemBase ID: 115835
• Molecular Formular: C8H10N4O2
• Molecular Mass: 194.1906
• Monoisotopic Mass: 194.08037558
• SMILES: c1(c(onc1C)C)Cc1oc(nn1)N
• Canonical SMILES: Nc1nnc(o1)Cc1c(C)noc1C
• InChI: InChI=1S/C8H10N4O2/c1-4-6(5(2)14-12-4)3-7-10-11-8(9)13-7/h3H2,1-2H3,(H2,9,11)
• InChIKey: SEEDKEVLDIGVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652967
• PubChem SID: 162100755
• PubChem CID: 49657854

CALCULATED PROPERTIES

• Acid pKa: 12.6658745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5371639
• LogD (pH = 7.4): -0.5371119
• Log P: -0.53710896
• Molar Refractivity: 51.5031 cm^3
• Polarizability: 17.59115 Å^3
• Polar Surface Area: 90.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.188

Product Information

• Purity: 95+%