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

• ChemBase ID: 70658
• Molecular Formular: C7H8BrNO3
• Molecular Mass: 234.04732
• Monoisotopic Mass: 232.96875512
• SMILES: o1c(nc(c1Br)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1nc(oc1Br)C
• InChI: InChI=1S/C7H8BrNO3/c1-3-11-7(10)5-6(8)12-4(2)9-5/h3H2,1-2H3
• InChIKey: WUYVDXANJRQDOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260861-94-6
• MDL Number: MFCD10566060
• PubChem SID: 162103504
• PubChem CID: 56965768

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2534453
• LogD (pH = 7.4): 1.2534453
• Log P: 1.0534453
• Molar Refractivity: 45.0148 cm^3
• Polarizability: 17.567257 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%