2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

• ChemBase ID: 14656
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c12c([nH]c(=O)c(c1)C(=O)O)CCCC2
• Canonical SMILES: OC(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C10H11NO3/c12-9-7(10(13)14)5-6-3-1-2-4-8(6)11-9/h5H,1-4H2,(H,11,12)(H,13,14)
• InChIKey: AUVZLBBKIYHBIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid
• Synonyms: 2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid; 2-Oxo-1,2,5,6,7,8-hexahydro-quinoline-3-carboxylic acid

Database IDs

• CAS Number: 64500-54-5
• MDL Number: MFCD20502960; MFCD01929569
• PubChem SID: 160977963
• PubChem CID: 647149

CALCULATED PROPERTIES

• Acid pKa: 4.1032867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8577024
• LogD (pH = 7.4): -2.5439844
• Log P: 0.5529041
• Molar Refractivity: 51.5435 cm^3
• Polarizability: 18.980392 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.128
• Hydrophobicity(logP): 1.142

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%