ethyl 6-bromoquinoline-2-carboxylate

• ChemBase ID: 802811
• Molecular Formular: C12H10BrNO2
• Molecular Mass: 280.1173
• Monoisotopic Mass: 278.98949057
• SMILES: c1cc2c(cc1Br)ccc(n2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(n1)ccc(c2)Br
• InChI: InChI=1S/C12H10BrNO2/c1-2-16-12(15)11-5-3-8-7-9(13)4-6-10(8)14-11/h3-7H,2H2,1H3
• InChIKey: KIKGJVVDJNSJSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromoquinoline-2-carboxylate
• IUPAC Traditional name: ethyl 6-bromoquinoline-2-carboxylate
• Synonyms: ETHYL 6-BROMOQUINOLINE-2-CARBOXYLATE

Database IDs

• CAS Number: 1020572-61-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4457815
• LogD (pH = 7.4): 3.4457881
• Log P: 3.4457884
• Molar Refractivity: 64.004 cm^3
• Polarizability: 25.93759 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%