ethyl 4-bromo-8-chloroquinoline-3-carboxylate

• ChemBase ID: 807607
• Molecular Formular: C12H9BrClNO2
• Molecular Mass: 314.56236
• Monoisotopic Mass: 312.95051821
• SMILES: c1c(c2c(cc1)c(c(cn2)C(=O)OCC)Br)Cl
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Br)cccc2Cl
• InChI: InChI=1S/C12H9BrClNO2/c1-2-17-12(16)8-6-15-11-7(10(8)13)4-3-5-9(11)14/h3-6H,2H2,1H3
• InChIKey: PTGMNGULZYMPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-8-chloroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-bromo-8-chloroquinoline-3-carboxylate
• Synonyms: 4-BROMO-8-CHLOROQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 927800-77-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8639812
• LogD (pH = 7.4): 3.8639827
• Log P: 3.8639827
• Molar Refractivity: 69.1808 cm^3
• Polarizability: 27.902573 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%