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

• ChemBase ID: 25411
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: n1c(cc(c2c1c(ccc2)C)C(=O)O)c1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1c1cc(C(=O)O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H19NO3/c1-3-11-24-18-10-5-4-8-15(18)17-12-16(20(22)23)14-9-6-7-13(2)19(14)21-17/h4-10,12H,3,11H2,1-2H3,(H,22,23)
• InChIKey: DXBZGWQMWPSLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03420048
• PubChem SID: 160988718
• PubChem CID: 25218876

CALCULATED PROPERTIES

• Acid pKa: 3.5784118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1386561
• LogD (pH = 7.4): 1.7055632
• Log P: 5.0566397
• Molar Refractivity: 92.7767 cm^3
• Polarizability: 38.25244 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