8-methyl-2-(3-propoxyphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25407
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: n1c2c(c(cc1c1cc(OCCC)ccc1)C(=O)O)cccc2C
• Canonical SMILES: CCCOc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H19NO3/c1-3-10-24-15-8-5-7-14(11-15)18-12-17(20(22)23)16-9-4-6-13(2)19(16)21-18/h4-9,11-12H,3,10H2,1-2H3,(H,22,23)
• InChIKey: HRMQCPUROCDRDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-(3-propoxyphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-methyl-2-(3-propoxyphenyl)quinoline-4-carboxylic acid
• Synonyms: 8-Methyl-2-(3-propoxyphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420044
• PubChem SID: 160988714
• PubChem CID: 7139652

CALCULATED PROPERTIES

• Acid pKa: 3.5855975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1398005
• LogD (pH = 7.4): 1.7059872
• Log P: 5.0566397
• Molar Refractivity: 92.7767 cm^3
• Polarizability: 38.24863 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