2-(2-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid

• ChemBase ID: 25437
• Molecular Formular: C19H17NO3
• Molecular Mass: 307.34318
• Monoisotopic Mass: 307.12084341
• SMILES: n1c(cc(c2c1c(cc(c2)C)C)C(=O)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C19H17NO3/c1-11-8-12(2)18-14(9-11)15(19(21)22)10-16(20-18)13-6-4-5-7-17(13)23-3/h4-10H,1-3H3,(H,21,22)
• InChIKey: JSTPXWAVHYEQRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid
• Synonyms: 2-(2-Methoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420071
• PubChem SID: 160988744
• PubChem CID: 3530626

CALCULATED PROPERTIES

• Acid pKa: 3.5918114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7851543
• LogD (pH = 7.4): 1.3440332
• Log P: 4.6907306
• Molar Refractivity: 88.5453 cm^3
• Polarizability: 36.323307 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false