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

• ChemBase ID: 70770
• Molecular Formular: C4H2BrNO3
• Molecular Mass: 191.96758
• Monoisotopic Mass: 190.92180493
• SMILES: o1c(ncc1C(=O)O)Br
• Canonical SMILES: OC(=O)c1cnc(o1)Br
• InChI: InChI=1S/C4H2BrNO3/c5-4-6-1-2(9-4)3(7)8/h1H,(H,7,8)
• InChIKey: KJBUGQHOPFBVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1373253-25-8
• MDL Number: MFCD21604290
• PubChem SID: 162103498
• PubChem CID: 56965775

CALCULATED PROPERTIES

• Acid pKa: 2.9487636
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%