2,2,4,6-tetramethyl-1,2-dihydroquinoline-8-carboxylic acid

• ChemBase ID: 60657
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: c12c(C(=O)O)cc(cc1C(=CC(N2)(C)C)C)C
• Canonical SMILES: Cc1cc(C(=O)O)c2c(c1)C(=CC(N2)(C)C)C
• InChI: InChI=1S/C14H17NO2/c1-8-5-10-9(2)7-14(3,4)15-12(10)11(6-8)13(16)17/h5-7,15H,1-4H3,(H,16,17)
• InChIKey: PJASIMMCRYPVCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4,6-tetramethyl-1,2-dihydroquinoline-8-carboxylic acid
• IUPAC Traditional name: 2,2,4,6-tetramethyl-1H-quinoline-8-carboxylic acid
• Synonyms: 2,2,4,6-Tetramethyl-1,2-dihydroquinoline-8-carboxylic acid

Database IDs

• MDL Number: MFCD09430350
• PubChem SID: 162026398
• PubChem CID: 16767434

CALCULATED PROPERTIES

• Acid pKa: 4.7137146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5808294
• LogD (pH = 7.4): 0.832228
• Log P: 3.6247175
• Molar Refractivity: 70.7614 cm^3
• Polarizability: 25.703987 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false