2-(1,2,3,4-tetrahydroquinoline-1-carbonyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 13457
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: C1CCC(C(C1)C(=O)O)C(=O)N1c2c(CCC1)cccc2
• Canonical SMILES: OC(=O)C1CCCCC1C(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C17H21NO3/c19-16(13-8-2-3-9-14(13)17(20)21)18-11-5-7-12-6-1-4-10-15(12)18/h1,4,6,10,13-14H,2-3,5,7-9,11H2,(H,20,21)
• InChIKey: HZTXZXRKICEPTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroquinoline-1-carbonyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclohexane-1-carboxylic acid
• Synonyms: 2-(3,4-Dihydro-2H-quinoline-1-carbonyl)-cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD01034772
• PubChem SID: 160976764
• PubChem CID: 2856877

CALCULATED PROPERTIES

• Acid pKa: 4.4035316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7674007
• LogD (pH = 7.4): 0.010448822
• Log P: 2.8957262
• Molar Refractivity: 79.3896 cm^3
• Polarizability: 30.837679 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false