5,6,7,8-tetrahydroquinoline-3-carboxylic acid

• ChemBase ID: 310522
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c1(C(=O)O)cc2c(nc1)CCCC2
• Canonical SMILES: OC(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C10H11NO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h5-6H,1-4H2,(H,12,13)
• InChIKey: CGCBJIIKIYQYAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 5,6,7,8-tetrahydroquinoline-3-carboxylic acid
• Synonyms: 5,6,7,8-tetrahydro-3-quinolinecarboxylic acid

Database IDs

• CAS Number: 102236-77-1
• MDL Number: MFCD09035050

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.044144172
• LogD (pH = 7.4): -1.1331954
• Log P: 0.15325262
• Molar Refractivity: 48.2157 cm^3
• Polarizability: 18.253405 Å^3
• Polar Surface Area: 50.19 Å^2