3-(3-bromo-1,2-oxazol-5-yl)propanoic acid

• ChemBase ID: 58432
• Molecular Formular: C6H6BrNO3
• Molecular Mass: 220.02074
• Monoisotopic Mass: 218.95310506
• SMILES: o1c(cc(n1)Br)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cc(no1)Br
• InChI: InChI=1S/C6H6BrNO3/c7-5-3-4(11-8-5)1-2-6(9)10/h3H,1-2H2,(H,9,10)
• InChIKey: GGFSCLOKBUSHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromo-1,2-oxazol-5-yl)propanoic acid
• IUPAC Traditional name: 3-(3-bromo-1,2-oxazol-5-yl)propanoic acid
• Synonyms: 3-(3-Bromoisoxazol-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD09743466
• PubChem SID: 162063195
• PubChem CID: 327718

CALCULATED PROPERTIES

• Acid pKa: 2.8637273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4265403
• LogD (pH = 7.4): -2.330226
• Log P: 1.1584765
• Molar Refractivity: 41.9051 cm^3
• Polarizability: 15.644108 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false