2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

• ChemBase ID: 33070
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: N1c2c(cc(C(=O)O)cc2)CCC1=O
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)C(=O)O
• InChI: InChI=1S/C10H9NO3/c12-9-4-2-6-5-7(10(13)14)1-3-8(6)11-9/h1,3,5H,2,4H2,(H,11,12)(H,13,14)
• InChIKey: DUFYYKGNRAMGNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
• IUPAC Traditional name: 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylic acid
• Synonyms: 2-Oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

Database IDs

• CAS Number: 70639-77-9
• MDL Number: MFCD08271842
• PubChem SID: 160996377
• PubChem CID: 7131909

CALCULATED PROPERTIES

• Acid pKa: 4.133173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20792142
• LogD (pH = 7.4): -1.9035919
• Log P: 1.1742017
• Molar Refractivity: 51.4421 cm^3
• Polarizability: 18.687365 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 1.333

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%