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

• ChemBase ID: 289415
• Molecular Formular: C4H2BrNO3
• Molecular Mass: 191.96758
• Monoisotopic Mass: 190.92180493
• SMILES: O=C(c1coc(Br)n1)O
• Canonical SMILES: OC(=O)c1coc(n1)Br
• InChI: InChI=1S/C4H2BrNO3/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8)
• InChIKey: OLHDAGXOANXUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1167055-73-3
• PubChem SID: 180674946
• PubChem CID: 53399536

CALCULATED PROPERTIES

• Acid pKa: 3.9118552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.57163316
• LogD (pH = 7.4): -2.1847887
• Log P: 1.0226376
• Molar Refractivity: 31.2764 cm^3
• Polarizability: 12.178649 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%