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

• ChemBase ID: 799369
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c1cc2c(cc1)CC(CN2)C(=O)O
• 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/h1-4,8,11H,5-6H2,(H,12,13)
• InChIKey: INRNDFZVAKDYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 1,2,3,4-tetrahydroquinoline-3-carboxylic acid
• Synonyms: 1,2,3,4-tetrahydroquinoline-3-carboxylic acid; 1,2,3,4-TETRAHYDRO-QUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 114527-53-6

CALCULATED PROPERTIES

• Acid pKa: 3.4166753
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2358725
• LogD (pH = 7.4): -1.4125414
• Log P: 0.58307064
• Molar Refractivity: 50.2483 cm^3
• Polarizability: 18.620441 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%