methyl 6-bromo-2-chloroquinoline-4-carboxylate

• ChemBase ID: 84254
• Molecular Formular: C11H7BrClNO2
• Molecular Mass: 300.53578
• Monoisotopic Mass: 298.93486815
• SMILES: n1c2c(c(cc1Cl)C(=O)OC)cc(cc2)Br
• Canonical SMILES: COC(=O)c1cc(Cl)nc2c1cc(Br)cc2
• InChI: InChI=1S/C11H7BrClNO2/c1-16-11(15)8-5-10(13)14-9-3-2-6(12)4-7(8)9/h2-5H,1H3
• InChIKey: BAYLVXXTALAJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-2-chloroquinoline-4-carboxylate
• IUPAC Traditional name: methyl 6-bromo-2-chloroquinoline-4-carboxylate
• Synonyms: methyl 6-bromo-2-chloroquinoline-4-carboxylate

Database IDs

• CAS Number: 680213-43-8
• MDL Number: MFCD00124964
• PubChem SID: 162071370
• PubChem CID: 2781748

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.727352
• LogD (pH = 7.4): 3.727352
• Log P: 3.727352
• Molar Refractivity: 65.4935 cm^3
• Polarizability: 26.11762 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%