6,8-dimethyl-2-(3-propoxyphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25449
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: n1c2c(c(cc1c1cc(OCCC)ccc1)C(=O)O)cc(cc2C)C
• Canonical SMILES: CCCOc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C21H21NO3/c1-4-8-25-16-7-5-6-15(11-16)19-12-18(21(23)24)17-10-13(2)9-14(3)20(17)22-19/h5-7,9-12H,4,8H2,1-3H3,(H,23,24)
• InChIKey: HPQGSERTUHUBEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-2-(3-propoxyphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6,8-dimethyl-2-(3-propoxyphenyl)quinoline-4-carboxylic acid
• Synonyms: 6,8-Dimethyl-2-(3-propoxyphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420080
• PubChem SID: 160988756
• PubChem CID: 17349626

CALCULATED PROPERTIES

• Acid pKa: 3.6005805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.665624
• LogD (pH = 7.4): 2.2238016
• Log P: 5.5700607
• Molar Refractivity: 97.8179 cm^3
• Polarizability: 40.012745 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