4-bromo-5-methyl-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 283550
• Molecular Formular: C5H4BrNO3
• Molecular Mass: 205.99416
• Monoisotopic Mass: 204.93745499
• SMILES: c1(noc(c1Br)C)C(=O)O
• Canonical SMILES: OC(=O)c1noc(c1Br)C
• InChI: InChI=1S/C5H4BrNO3/c1-2-3(6)4(5(8)9)7-10-2/h1H3,(H,8,9)
• InChIKey: TVXIVXIIHHPVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-methyl-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 4-bromo-5-methyl-1,2-oxazole-3-carboxylic acid
• Synonyms: 4-bromo-5-methyl-1,2-oxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08701232
• PubChem SID: 180669081
• PubChem CID: 23006235

CALCULATED PROPERTIES

• Acid pKa: 3.8124907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3405943
• LogD (pH = 7.4): -1.9070635
• Log P: 1.3495384
• Molar Refractivity: 37.1567 cm^3
• Polarizability: 13.768926 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.849

Product Information

• Purity: 95%