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

• ChemBase ID: 61157
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c12c(C(=O)O)cccc2C(=CC(N1)(C)C)C
• Canonical SMILES: OC(=O)c1cccc2c1NC(C)(C)C=C2C
• InChI: InChI=1S/C13H15NO2/c1-8-7-13(2,3)14-11-9(8)5-4-6-10(11)12(15)16/h4-7,14H,1-3H3,(H,15,16)
• InChIKey: XEJWPMCWXLNOMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09754806
• PubChem SID: 162026898
• PubChem CID: 16653172

CALCULATED PROPERTIES

• Acid pKa: 4.5941143
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0774474
• LogD (pH = 7.4): 0.31499323
• Log P: 3.1112962
• Molar Refractivity: 65.7202 cm^3
• Polarizability: 23.940187 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

Product Information

• Classification: Derivatives & analogs of Natural Compounds