2,2,4,7-tetramethyl-1,2-dihydroquinoline-8-carboxylic acid

• ChemBase ID: 123087
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: c12c(C(=O)O)c(ccc1C(=CC(N2)(C)C)C)C
• Canonical SMILES: OC(=O)c1c(C)ccc2c1NC(C)(C)C=C2C
• InChI: InChI=1S/C14H17NO2/c1-8-5-6-10-9(2)7-14(3,4)15-12(10)11(8)13(16)17/h5-7,15H,1-4H3,(H,16,17)
• InChIKey: IJASSAIFPDXMLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4,7-tetramethyl-1,2-dihydroquinoline-8-carboxylic acid
• IUPAC Traditional name: 2,2,4,7-tetramethyl-1H-quinoline-8-carboxylic acid
• Synonyms: 2,2,4,7-tetramethyl-1,2-dihydroquinoline-8-carboxylic acid

Database IDs

• PubChem SID: 162217440
• PubChem CID: 17229221

CALCULATED PROPERTIES

• Acid pKa: 4.517828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4827409
• LogD (pH = 7.4): 0.73616123
• Log P: 3.6247175
• Molar Refractivity: 70.7614 cm^3
• Polarizability: 25.705538 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true