6-methoxy-2,2,4-trimethyl-1,2-dihydroquinoline-8-carboxylic acid

• ChemBase ID: 122717
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: c12c(C(=O)O)cc(cc1C(=CC(N2)(C)C)C)OC
• Canonical SMILES: COc1cc(C(=O)O)c2c(c1)C(=CC(N2)(C)C)C
• InChI: InChI=1S/C14H17NO3/c1-8-7-14(2,3)15-12-10(8)5-9(18-4)6-11(12)13(16)17/h5-7,15H,1-4H3,(H,16,17)
• InChIKey: JCBZTSFQJBORQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217070
• PubChem CID: 16641388

CALCULATED PROPERTIES

• Acid pKa: 1.9843084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5794481
• LogD (pH = 7.4): -0.05027415
• Log P: 2.2159417
• Molar Refractivity: 72.1834 cm^3
• Polarizability: 26.463623 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true