ethyl 7-bromoquinoline-2-carboxylate

• ChemBase ID: 814344
• Molecular Formular: C12H10BrNO2
• Molecular Mass: 280.1173
• Monoisotopic Mass: 278.98949057
• SMILES: c1(cc2c(cc1)ccc(n2)C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)c1ccc2c(n1)cc(cc2)Br
• InChI: InChI=1S/C12H10BrNO2/c1-2-16-12(15)10-6-4-8-3-5-9(13)7-11(8)14-10/h3-7H,2H2,1H3
• InChIKey: PNHCOXORTDQDFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-bromoquinoline-2-carboxylate
• IUPAC Traditional name: ethyl 7-bromoquinoline-2-carboxylate
• Synonyms: ethyl 7-bromoquinoline-2-carboxylate

Database IDs

• CAS Number: 1196153-95-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4457788
• LogD (pH = 7.4): 3.4457881
• Log P: 3.4457884
• Molar Refractivity: 64.004 cm^3
• Polarizability: 25.937933 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%