methyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate hydrochloride

• ChemBase ID: 190907
• Molecular Formular: C19H19ClN2O3
• Molecular Mass: 358.81876
• Monoisotopic Mass: 358.10842016
• SMILES: c1(c2c(nc(c1)C)ccc(c2)OC)Nc1ccc(C(=O)OC)cc1.Cl
• Canonical SMILES: COc1ccc2c(c1)c(Nc1ccc(cc1)C(=O)OC)cc(n2)C.Cl
• InChI: InChI=1S/C19H18N2O3.ClH/c1-12-10-18(16-11-15(23-2)8-9-17(16)20-12)21-14-6-4-13(5-7-14)19(22)24-3;/h4-11H,1-3H3,(H,20,21);1H
• InChIKey: DWQXZRLCMKZFFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate hydrochloride
• IUPAC Traditional name: methyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate hydrochloride

Database IDs

• PubChem SID: 164246817
• PubChem CID: 2790596

CALCULATED PROPERTIES

• Acid pKa: 18.34386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8135997
• LogD (pH = 7.4): 2.8502216
• Log P: 3.548002
• Molar Refractivity: 91.5455 cm^3
• Polarizability: 36.372192 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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