8-chloroquinoline-2,3-dicarboxylic acid

• ChemBase ID: 806634
• Molecular Formular: C11H6ClNO4
• Molecular Mass: 251.62264
• Monoisotopic Mass: 250.99853536
• SMILES: c1c(c2c(cc1)cc(c(n2)C(=O)O)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1nc2c(Cl)cccc2cc1C(=O)O
• InChI: InChI=1S/C11H6ClNO4/c12-7-3-1-2-5-4-6(10(14)15)9(11(16)17)13-8(5)7/h1-4H,(H,14,15)(H,16,17)
• InChIKey: MIWJLARCDPWTSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloroquinoline-2,3-dicarboxylic acid
• IUPAC Traditional name: 8-chloroquinoline-2,3-dicarboxylic acid
• Synonyms: 8-CHLOROQUINOLINE-2,3-DICARBOXYLIC ACID

Database IDs

• CAS Number: 892874-58-7

CALCULATED PROPERTIES

• Acid pKa: 3.145695
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5473571
• LogD (pH = 7.4): -3.418013
• Log P: 2.4359612
• Molar Refractivity: 58.9245 cm^3
• Polarizability: 23.575651 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%