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

• ChemBase ID: 798907
• Molecular Formular: C4H2BrNO3
• Molecular Mass: 191.96758
• Monoisotopic Mass: 190.92180493
• SMILES: o1cnc(c1Br)C(=O)O
• Canonical SMILES: OC(=O)c1ncoc1Br
• InChI: InChI=1S/C4H2BrNO3/c5-3-2(4(7)8)6-1-9-3/h1H,(H,7,8)
• InChIKey: IPUQVEWQTATBNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1240611-09-9

CALCULATED PROPERTIES

• Acid pKa: 3.8225694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2527221
• LogD (pH = 7.4): -2.824194
• Log P: 0.42767856
• Molar Refractivity: 31.0564 cm^3
• Polarizability: 12.135662 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%