3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 63765
• Molecular Formular: C4H5BrN2O2
• Molecular Mass: 192.9987
• Monoisotopic Mass: 191.95343941
• SMILES: C1(=NOC(C1)C(=O)N)Br
• Canonical SMILES: NC(=O)C1CC(=NO1)Br
• InChI: InChI=1S/C4H5BrN2O2/c5-3-1-2(4(6)8)9-7-3/h2H,1H2,(H2,6,8)
• InChIKey: NVMBOQJWLFNIMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-Bromo-4,5-dihydroisoxazole-5-carboxylic acid amide

Database IDs

• CAS Number: 1030613-69-4
• MDL Number: MFCD11707008
• PubChem SID: 162029504
• PubChem CID: 44118308

CALCULATED PROPERTIES

• Acid pKa: 13.646984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33118662
• LogD (pH = 7.4): -0.33118385
• Log P: -0.33118403
• Molar Refractivity: 33.1975 cm^3
• Polarizability: 13.177112 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%