5,6,7,8-tetrahydroquinoline-2-carboxylic acid

• ChemBase ID: 278560
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: n1c(C(=O)O)ccc2c1CCCC2
• Canonical SMILES: OC(=O)c1ccc2c(n1)CCCC2
• InChI: InChI=1S/C10H11NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h5-6H,1-4H2,(H,12,13)
• InChIKey: UGYRMZVUHVMADQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydroquinoline-2-carboxylic acid
• IUPAC Traditional name: 5,6,7,8-tetrahydroquinoline-2-carboxylic acid
• Synonyms: 5,6,7,8-tetrahydroquinoline-2-carboxylic acid

Database IDs

• MDL Number: MFCD11870042
• PubChem SID: 164334470
• PubChem CID: 21894654

CALCULATED PROPERTIES

• Acid pKa: 1.1422108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.043572076
• LogD (pH = 7.4): -0.8329399
• Log P: 0.09269938
• Molar Refractivity: 47.8437 cm^3
• Polarizability: 18.259268 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.571

Product Information

• Purity: 95%