1,2,3,4-tetrahydroquinoline-7-carboxylic acid

• ChemBase ID: 799376
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c1(cc2c(cc1)CCCN2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)NCCC2
• InChI: InChI=1S/C10H11NO2/c12-10(13)8-4-3-7-2-1-5-11-9(7)6-8/h3-4,6,11H,1-2,5H2,(H,12,13)
• InChIKey: JWFQTXPQWRCFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinoline-7-carboxylic acid
• IUPAC Traditional name: 1,2,3,4-tetrahydroquinoline-7-carboxylic acid
• Synonyms: 1,2,3,4-tetrahydroquinoline-7-carboxylic acid

Database IDs

• CAS Number: 22048-88-0

CALCULATED PROPERTIES

• Acid pKa: 3.8990839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.72307664
• LogD (pH = 7.4): -0.82779866
• Log P: 0.87714183
• Molar Refractivity: 51.4186 cm^3
• Polarizability: 18.517294 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%