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

• ChemBase ID: 289443
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: Cl.OC(=O)C1CCNc2c1cccc2
• Canonical SMILES: OC(=O)C1CCNc2c1cccc2.Cl
• InChI: InChI=1S/C10H11NO2.ClH/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9;/h1-4,8,11H,5-6H2,(H,12,13);1H
• InChIKey: FSQYMCHUWGHIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinoline-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1,2,3,4-tetrahydroquinoline-4-carboxylic acid hydrochloride
• Synonyms: 1,2,3,4-Tetrahydroquinoline-4-carboxylic acid hydrochloride

Database IDs

• CAS Number: 131753-22-5
• PubChem SID: 180674974
• PubChem CID: 13931068

CALCULATED PROPERTIES

• Acid pKa: 4.750551
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.10022615
• LogD (pH = 7.4): -1.6410103
• Log P: 0.6147871
• Molar Refractivity: 50.4023 cm^3
• Polarizability: 18.618805 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%