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

• ChemBase ID: 800552
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C1C(=O)c2c(CC1)ccc(n2)C(=O)O
• Canonical SMILES: O=C1CCCc2c1nc(cc2)C(=O)O
• InChI: InChI=1S/C10H9NO3/c12-8-3-1-2-6-4-5-7(10(13)14)11-9(6)8/h4-5H,1-3H2,(H,13,14)
• InChIKey: WELUSJMDROQOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxo-5,6,7,8-tetrahydroquinoline-2-carboxylic acid
• IUPAC Traditional name: 8-oxo-6,7-dihydro-5H-quinoline-2-carboxylic acid
• Synonyms: 8-OXO-5,6,7,8-TETRAHYDROQUINOLINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 238755-39-0

CALCULATED PROPERTIES

• Acid pKa: 3.6769838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40914527
• LogD (pH = 7.4): -1.8522663
• Log P: 1.4927357
• Molar Refractivity: 48.682 cm^3
• Polarizability: 18.511383 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%