5-(5-bromopyridin-2-yl)-3-methyl-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 53898
• Molecular Formular: C10H7BrN2O3
• Molecular Mass: 283.07818
• Monoisotopic Mass: 281.96400409
• SMILES: c1(cnc(cc1)c1onc(c1C(=O)O)C)Br
• Canonical SMILES: Brc1ccc(nc1)c1onc(c1C(=O)O)C
• InChI: InChI=1S/C10H7BrN2O3/c1-5-8(10(14)15)9(16-13-5)7-3-2-6(11)4-12-7/h2-4H,1H3,(H,14,15)
• InChIKey: LJPTWNZFJNDXOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-bromopyridin-2-yl)-3-methyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-(5-bromopyridin-2-yl)-3-methyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 5-(5-Bromo-pyridin-2-yl)-3-methyl-isoxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD18384844
• PubChem SID: 162058661
• PubChem CID: 56604561

CALCULATED PROPERTIES

• Acid pKa: 3.8792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.004915185
• LogD (pH = 7.4): -1.5934327
• Log P: 1.6309013
• Molar Refractivity: 59.4553 cm^3
• Polarizability: 23.417454 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%