8-ethylquinoline-2,3-dicarboxylic acid

• ChemBase ID: 805339
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1c(c2c(cc1)cc(c(n2)C(=O)O)C(=O)O)CC
• Canonical SMILES: CCc1cccc2c1nc(C(=O)O)c(c2)C(=O)O
• InChI: InChI=1S/C13H11NO4/c1-2-7-4-3-5-8-6-9(12(15)16)11(13(17)18)14-10(7)8/h3-6H,2H2,1H3,(H,15,16)(H,17,18)
• InChIKey: XRZNEVMJJACVIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethylquinoline-2,3-dicarboxylic acid
• IUPAC Traditional name: 8-ethylquinoline-2,3-dicarboxylic acid
• Synonyms: 8-ETHYLQUINOLINE-2,3-DICARBOXYLIC ACID

Database IDs

• CAS Number: 948291-43-8

CALCULATED PROPERTIES

• Acid pKa: 0.3534211
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1470636
• LogD (pH = 7.4): -3.0349097
• Log P: 2.7899067
• Molar Refractivity: 63.7619 cm^3
• Polarizability: 25.224173 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%