2-(5-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinolin-1-yl)acetic acid

• ChemBase ID: 114833
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: n1(c2c(ccc1=O)C(O)CCC2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)ccc2c1CCCC2O
• InChI: InChI=1S/C11H13NO4/c13-9-3-1-2-8-7(9)4-5-10(14)12(8)6-11(15)16/h4-5,9,13H,1-3,6H2,(H,15,16)
• InChIKey: OVVQBJWKEVMVBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinolin-1-yl)acetic acid
• IUPAC Traditional name: (5-hydroxy-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)acetic acid
• Synonyms: (5-Hydroxy-2-oxo-5,6,7,8-tetrahydroquinolin-1(2H)-yl)acetic acid

Database IDs

• MDL Number: MFCD08692078
• PubChem SID: 162099824
• PubChem CID: 44891522

CALCULATED PROPERTIES

• Acid pKa: 3.845869
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2213984
• LogD (pH = 7.4): -3.8042061
• Log P: -0.5634906
• Molar Refractivity: 57.966 cm^3
• Polarizability: 21.47897 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.292

Product Information

• Purity: 95+%