methyl 6-bromo-4-chloroquinoline-8-carboxylate

• ChemBase ID: 50678
• Molecular Formular: C11H7BrClNO2
• Molecular Mass: 300.53578
• Monoisotopic Mass: 298.93486815
• SMILES: c1(c2c(cc(c1)Br)c(ccn2)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc2c1nccc2Cl
• InChI: InChI=1S/C11H7BrClNO2/c1-16-11(15)8-5-6(12)4-7-9(13)2-3-14-10(7)8/h2-5H,1H3
• InChIKey: UMFBRWYXTCUBMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-4-chloroquinoline-8-carboxylate
• IUPAC Traditional name: methyl 6-bromo-4-chloroquinoline-8-carboxylate
• Synonyms: Methyl 6-bromo-4-chloro-8-quinolinecarboxylate

Database IDs

• MDL Number: MFCD14581623
• PubChem SID: 162055441
• PubChem CID: 45588293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5071664
• LogD (pH = 7.4): 3.5071747
• Log P: 3.5071747
• Molar Refractivity: 64.4322 cm^3
• Polarizability: 26.07013 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%