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

• ChemBase ID: 52799
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1ccc2c(c1)NC(=O)C(C2)C(=O)O
• Canonical SMILES: O=C1Nc2ccccc2CC1C(=O)O
• InChI: InChI=1S/C10H9NO3/c12-9-7(10(13)14)5-6-3-1-2-4-8(6)11-9/h1-4,7H,5H2,(H,11,12)(H,13,14)
• InChIKey: QULTWXIRPYWHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-oxo-3,4-dihydro-1H-quinoline-3-carboxylic acid
• Synonyms: 2-Oxo-1,2,3,4-tetrahydroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 246867-17-4
• MDL Number: MFCD00483635
• PubChem SID: 162057562
• PubChem CID: 13320461

CALCULATED PROPERTIES

• Acid pKa: 3.8848348
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3690179
• LogD (pH = 7.4): -1.9700611
• Log P: 1.2512977
• Molar Refractivity: 50.4776 cm^3
• Polarizability: 18.7158 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%