2-bromo-1,3-oxazole-5-carboxylic acid hydrate

• ChemBase ID: 293325
• Molecular Formular: C4H4BrNO4
• Molecular Mass: 209.98286
• Monoisotopic Mass: 208.93236961
• SMILES: O=C(c1cnc(Br)o1)O.O
• Canonical SMILES: OC(=O)c1cnc(o1)Br.O
• InChI: InChI=1S/C4H2BrNO3.H2O/c5-4-6-1-2(9-4)3(7)8;/h1H,(H,7,8);1H2
• InChIKey: NVFBWFLTBJBWMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 180678856
• PubChem CID: 71710956

CALCULATED PROPERTIES

• Acid pKa: 2.9487638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.952253
• LogD (pH = 7.4): -2.9235787
• Log P: 0.5567883
• Molar Refractivity: 31.5259 cm^3
• Polarizability: 12.178841 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%