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

• ChemBase ID: 53891
• Molecular Formular: C12H10BrNO3
• Molecular Mass: 296.1167
• Monoisotopic Mass: 294.98440519
• SMILES: c1(ccc(cc1)c1onc(c1C(=O)OC)C)Br
• Canonical SMILES: COC(=O)c1c(C)noc1c1ccc(cc1)Br
• InChI: InChI=1S/C12H10BrNO3/c1-7-10(12(15)16-2)11(17-14-7)8-3-5-9(13)6-4-8/h3-6H,1-2H3
• InChIKey: YVWJQDKQALEQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylate
• Synonyms: 5-(4-Bromo-phenyl)-3-methyl-isoxazole-4-carboxylic acid methyl ester

Database IDs

• MDL Number: MFCD18384841
• PubChem SID: 162058654
• PubChem CID: 56604575

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.808614
• LogD (pH = 7.4): 2.8086174
• Log P: 2.8086174
• Molar Refractivity: 66.7533 cm^3
• Polarizability: 26.267391 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+%