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

• ChemBase ID: 143376
• Molecular Formular: C12H11BrN2O3
• Molecular Mass: 311.13134
• Monoisotopic Mass: 309.99530422
• SMILES: CCOC(=O)c1c(c(on1)N)c1ccc(cc1)Br
• Canonical SMILES: CCOC(=O)c1noc(c1c1ccc(cc1)Br)N
• InChI: InChI=1S/C12H11BrN2O3/c1-2-17-12(16)10-9(11(14)18-15-10)7-3-5-8(13)6-4-7/h3-6H,2,14H2,1H3
• InChIKey: LVVCDJIULDZABU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-4-(4-bromophenyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-amino-4-(4-bromophenyl)-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 5-amino-4-(4-bromophenyl)isoxazole-3-carboxylate; 5-氨基-4-(4-溴苯基)异噁唑-3-羧酸乙酯

Database IDs

• CAS Number: 925007-20-1
• MDL Number: MFCD08446422
• PubChem SID: 162237596
• PubChem CID: 71310943

CALCULATED PROPERTIES

• Acid pKa: 15.3435135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5602696
• LogD (pH = 7.4): 2.5602696
• Log P: 2.5602696
• Molar Refractivity: 70.6146 cm^3
• Polarizability: 27.507439 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-130 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H11BrN2O3

DETAILS

Sigma Aldrich - 717886

Packaging
1 g in glass bottle