1-{2-bromo-5-methyl-[1,2,4]triazolo[3,2-b][1,3]oxazol-6-yl}ethan-1-one

• ChemBase ID: 286055
• Molecular Formular: C7H6BrN3O2
• Molecular Mass: 244.04544
• Monoisotopic Mass: 242.96433845
• SMILES: n12c(nc(n2)Br)oc(c1C(=O)C)C
• Canonical SMILES: Brc1nn2c(n1)oc(c2C(=O)C)C
• InChI: InChI=1S/C7H6BrN3O2/c1-3(12)5-4(2)13-7-9-6(8)10-11(5)7/h1-2H3
• InChIKey: NBVFZOXQQHUYEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-bromo-5-methyl-[1,2,4]triazolo[3,2-b][1,3]oxazol-6-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-bromo-5-methyl-[1,2,4]triazolo[3,2-b][1,3]oxazol-6-yl}ethanone
• Synonyms: 1-{2-bromo-5-methyl-[1,2,4]triazolo[3,2-b][1,3]oxazol-6-yl}ethan-1-one

Database IDs

• MDL Number: MFCD21602695
• PubChem SID: 180671586
• PubChem CID: 73994796

CALCULATED PROPERTIES

• Acid pKa: 14.865446
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9769
• LogD (pH = 7.4): 0.9769
• Log P: 0.9769
• Molar Refractivity: 71.3562 cm^3
• Polarizability: 18.093973 Å^3
• Polar Surface Area: 60.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.449

Product Information

• Purity: 95%