2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid

• ChemBase ID: 60717
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: c12c(C(=O)O)cccc2C(CC(N1)(C)C)C
• Canonical SMILES: CC1CC(C)(C)Nc2c1cccc2C(=O)O
• InChI: InChI=1S/C13H17NO2/c1-8-7-13(2,3)14-11-9(8)5-4-6-10(11)12(15)16/h4-6,8,14H,7H2,1-3H3,(H,15,16)
• InChIKey: XZQXSBCITTWAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid
• IUPAC Traditional name: 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carboxylic acid
• Synonyms: 2,2,4-Trimethyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid

Database IDs

• MDL Number: MFCD19103524
• PubChem SID: 162026458
• PubChem CID: 50878127

CALCULATED PROPERTIES

• Acid pKa: 4.8480463
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.245402
• LogD (pH = 7.4): 0.503348
• Log P: 3.2222347
• Molar Refractivity: 65.0242 cm^3
• Polarizability: 24.032896 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