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

• ChemBase ID: 60658
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: c12c(C(=O)O)cc(cc1C(=CC(N2)(C)C)C)CC
• Canonical SMILES: CCc1cc(C(=O)O)c2c(c1)C(=CC(N2)(C)C)C
• InChI: InChI=1S/C15H19NO2/c1-5-10-6-11-9(2)8-15(3,4)16-13(11)12(7-10)14(17)18/h6-8,16H,5H2,1-4H3,(H,17,18)
• InChIKey: NYBZVKNLJUZWBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11057925
• PubChem SID: 162026399
• PubChem CID: 16641389

CALCULATED PROPERTIES

• Acid pKa: 4.6925135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0215783
• LogD (pH = 7.4): 1.2713239
• Log P: 4.0692863
• Molar Refractivity: 75.3624 cm^3
• Polarizability: 27.545439 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false