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

• ChemBase ID: 114828
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1(c(=O)[nH]c2c(c1)C(O)CCC2)C(=O)O
• Canonical SMILES: OC1CCCc2c1cc(C(=O)O)c(=O)[nH]2
• InChI: InChI=1S/C10H11NO4/c12-8-3-1-2-7-5(8)4-6(10(14)15)9(13)11-7/h4,8,12H,1-3H2,(H,11,13)(H,14,15)
• InChIKey: VPVVRSVZMGAULY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08692071
• PubChem SID: 162099774
• PubChem CID: 44891517

CALCULATED PROPERTIES

• Acid pKa: 3.9413857
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2437394
• LogD (pH = 7.4): -3.8697271
• Log P: -0.67790693
• Molar Refractivity: 53.059 cm^3
• Polarizability: 19.656818 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.467

Product Information

• Purity: 95+%