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

• ChemBase ID: 61156
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c1(c2NCCCc2ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C10H11NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1,3,5,11H,2,4,6H2,(H,12,13)
• InChIKey: PLTGFWDGFXPMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinoline-8-carboxylic acid
• IUPAC Traditional name: 1,2,3,4-tetrahydroquinoline-8-carboxylic acid
• Synonyms: 1,2,3,4-tetrahydro-8-quinolinecarboxylic acid; 1,2,3,4-Tetrahydroquinoline-8-carboxylic acid

Database IDs

• CAS Number: 34849-19-9
• MDL Number: MFCD01463549
• PubChem SID: 162026897
• PubChem CID: 2785589

CALCULATED PROPERTIES

• Acid pKa: 2.1305108
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2796897
• LogD (pH = 7.4): -0.44684044
• Log P: 2.238064
• Molar Refractivity: 51.4186 cm^3
• Polarizability: 18.518505 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