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

• ChemBase ID: 278330
• Molecular Formular: C11H7BrClNO2
• Molecular Mass: 300.53578
• Monoisotopic Mass: 298.93486815
• SMILES: n1c(cc(c2c1ccc(c2)Br)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Cl)c2c(n1)ccc(c2)Br
• InChI: InChI=1S/C11H7BrClNO2/c1-16-11(15)10-5-8(13)7-4-6(12)2-3-9(7)14-10/h2-5H,1H3
• InChIKey: RHNVVFWLYMUZOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07783793
• PubChem SID: 164334240
• PubChem CID: 29922234

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6930244
• LogD (pH = 7.4): 3.693025
• Log P: 3.693025
• Molar Refractivity: 64.0602 cm^3
• Polarizability: 26.072989 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 3.364

Product Information

• Purity: 95%