5,7-dichloroquinoline-2,3-dicarboxylic acid

• ChemBase ID: 805228
• Molecular Formular: C11H5Cl2NO4
• Molecular Mass: 286.0677
• Monoisotopic Mass: 284.95956301
• SMILES: c1(cc2c(c(c1)Cl)cc(c(n2)C(=O)O)C(=O)O)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)nc(c(c2)C(=O)O)C(=O)O
• InChI: InChI=1S/C11H5Cl2NO4/c12-4-1-7(13)5-3-6(10(15)16)9(11(17)18)14-8(5)2-4/h1-3H,(H,15,16)(H,17,18)
• InChIKey: FFAKSWGJCUWXBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloroquinoline-2,3-dicarboxylic acid
• IUPAC Traditional name: 5,7-dichloroquinoline-2,3-dicarboxylic acid
• Synonyms: 5,7-DICHLOROQUINOLINE-2,3-DICARBOXYLIC ACID

Database IDs

• CAS Number: 948293-77-4

CALCULATED PROPERTIES

• Acid pKa: 3.0926666
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0013904321
• LogD (pH = 7.4): -2.8169749
• Log P: 3.040006
• Molar Refractivity: 63.7293 cm^3
• Polarizability: 25.511772 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%