2-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoic acid hydrochloride

• ChemBase ID: 13924
• Molecular Formular: C18H17ClN2O3
• Molecular Mass: 344.79218
• Monoisotopic Mass: 344.09277009
• SMILES: c12c(Nc3c(cccc3)C(=O)O)cc(nc1ccc(c2)OC)C.Cl
• Canonical SMILES: COc1ccc2c(c1)c(cc(n2)C)Nc1ccccc1C(=O)O.Cl
• InChI: InChI=1S/C18H16N2O3.ClH/c1-11-9-17(14-10-12(23-2)7-8-16(14)19-11)20-15-6-4-3-5-13(15)18(21)22;/h3-10H,1-2H3,(H,19,20)(H,21,22);1H
• InChIKey: ITKSZSGHYAHOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoic acid hydrochloride
• IUPAC Traditional name: 2-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoic acid hydrochloride
• Synonyms: 2-(6-Methoxy-2-methyl-quinolin-4-ylamino)-benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD18909623
• PubChem SID: 160977231
• PubChem CID: 56773398

CALCULATED PROPERTIES

• Acid pKa: 3.8152888
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4728918
• LogD (pH = 7.4): 2.3822684
• Log P: 2.4662519
• Molar Refractivity: 86.7764 cm^3
• Polarizability: 34.27206 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false