ethyl 2-amino-5-bromo-1,3-oxazole-4-carboxylate

• ChemBase ID: 294496
• Molecular Formular: C6H7BrN2O3
• Molecular Mass: 235.03538
• Monoisotopic Mass: 233.96400409
• SMILES: O=C(c1c(Br)oc(N)n1)OCC
• Canonical SMILES: CCOC(=O)c1nc(oc1Br)N
• InChI: InChI=1S/C6H7BrN2O3/c1-2-11-5(10)3-4(7)12-6(8)9-3/h2H2,1H3,(H2,8,9)
• InChIKey: QCEFXSNXPCHIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-bromo-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-bromo-1,3-oxazole-4-carboxylate
• Synonyms: Ethyl 2-amino-5-bromooxazole-4-carboxylate

Database IDs

• CAS Number: 914347-40-3
• PubChem SID: 180680027
• PubChem CID: 45036925

CALCULATED PROPERTIES

• Acid pKa: 13.384848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9857045
• LogD (pH = 7.4): 0.9857042
• Log P: 0.7857046
• Molar Refractivity: 44.7478 cm^3
• Polarizability: 17.036268 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%