4-{[3-(ethoxycarbonyl)quinolin-4-yl]amino}benzoic acid hydrochloride

• ChemBase ID: 190837
• Molecular Formular: C19H17ClN2O4
• Molecular Mass: 372.80228
• Monoisotopic Mass: 372.08768471
• SMILES: c1(c(C(=O)OCC)cnc2c1cccc2)Nc1ccc(C(=O)O)cc1.Cl
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Nc1ccc(cc1)C(=O)O)cccc2.Cl
• InChI: InChI=1S/C19H16N2O4.ClH/c1-2-25-19(24)15-11-20-16-6-4-3-5-14(16)17(15)21-13-9-7-12(8-10-13)18(22)23;/h3-11H,2H2,1H3,(H,20,21)(H,22,23);1H
• InChIKey: QSXWPXVASXUCLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(ethoxycarbonyl)quinolin-4-yl]amino}benzoic acid hydrochloride
• IUPAC Traditional name: 4-{[3-(ethoxycarbonyl)quinolin-4-yl]amino}benzoic acid hydrochloride

Database IDs

• PubChem SID: 164246747
• PubChem CID: 2791585

CALCULATED PROPERTIES

• Acid pKa: 4.595651
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6869135
• LogD (pH = 7.4): 2.3008978
• Log P: 3.759193
• Molar Refractivity: 92.4956 cm^3
• Polarizability: 36.254524 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds