ethyl 5-(bromomethyl)-3-methyl-1,2-oxazole-4-carboxylate

• ChemBase ID: 54114
• Molecular Formular: C8H10BrNO3
• Molecular Mass: 248.0739
• Monoisotopic Mass: 246.98440519
• SMILES: Cc1c(C(=O)OCC)c(on1)CBr
• Canonical SMILES: CCOC(=O)c1c(CBr)onc1C
• InChI: InChI=1S/C8H10BrNO3/c1-3-12-8(11)7-5(2)10-13-6(7)4-9/h3-4H2,1-2H3
• InChIKey: YAZBZCVAONLBJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(bromomethyl)-3-methyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-(bromomethyl)-3-methyl-1,2-oxazole-4-carboxylate
• Synonyms: Ethyl 5-bromomethyl-3-methylisoxazole-4-carboxylate

Database IDs

• MDL Number: MFCD10568349
• PubChem SID: 162058877
• PubChem CID: 10014880

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5221845
• LogD (pH = 7.4): 1.5221847
• Log P: 1.5221847
• Molar Refractivity: 51.5933 cm^3
• Polarizability: 19.191761 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%