6-bromo-4-chloroquinoline-2-carboxylic acid

• ChemBase ID: 179908
• Molecular Formular: C10H5BrClNO2
• Molecular Mass: 286.5092
• Monoisotopic Mass: 284.91921809
• SMILES: c1cc2c(cc1Br)c(cc(n2)C(=O)O)Cl
• Canonical SMILES: Brc1ccc2c(c1)c(Cl)cc(n2)C(=O)O
• InChI: InChI=1S/C10H5BrClNO2/c11-5-1-2-8-6(3-5)7(12)4-9(13-8)10(14)15/h1-4H,(H,14,15)
• InChIKey: PJRWJJGCTINMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-chloroquinoline-2-carboxylic acid
• IUPAC Traditional name: 6-bromo-4-chloroquinoline-2-carboxylic acid

Database IDs

• CAS Number: 887589-43-7
• PubChem SID: 164235818
• PubChem CID: 29922240

CALCULATED PROPERTIES

• Acid pKa: 3.6890216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6553849
• LogD (pH = 7.4): 0.20581079
• Log P: 3.547131
• Molar Refractivity: 59.2911 cm^3
• Polarizability: 24.024727 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true