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

• ChemBase ID: 802095
• Molecular Formular: C4H2BrNO3
• Molecular Mass: 191.96758
• Monoisotopic Mass: 190.92180493
• SMILES: o1c(nc(c1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1nc(co1)Br
• InChI: InChI=1S/C4H2BrNO3/c5-2-1-9-3(6-2)4(7)8/h1H,(H,7,8)
• InChIKey: RLDKHSPSCDLNRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,3-oxazole-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-1,3-oxazole-2-carboxylic acid
• Synonyms: 4-BROMO-1,3-OXAZOLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 944906-74-5

CALCULATED PROPERTIES

• Acid pKa: 2.682543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8165494
• LogD (pH = 7.4): -2.5776422
• Log P: 0.9245396
• Molar Refractivity: 31.9658 cm^3
• Polarizability: 12.125765 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%