8-methyl-2-(4-propoxyphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25403
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: n1c2c(c(cc1c1ccc(cc1)OCCC)C(=O)O)cccc2C
• Canonical SMILES: CCCOc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H19NO3/c1-3-11-24-15-9-7-14(8-10-15)18-12-17(20(22)23)16-6-4-5-13(2)19(16)21-18/h4-10,12H,3,11H2,1-2H3,(H,22,23)
• InChIKey: AECQLQVREKZPKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-(4-propoxyphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-methyl-2-(4-propoxyphenyl)quinoline-4-carboxylic acid
• Synonyms: 8-Methyl-2-(4-propoxyphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420041
• PubChem SID: 160988710
• PubChem CID: 1767972

CALCULATED PROPERTIES

• Acid pKa: 3.5900006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1399803
• LogD (pH = 7.4): 1.7060672
• Log P: 5.0566397
• Molar Refractivity: 92.7767 cm^3
• Polarizability: 38.245296 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false