2-[(1-benzyl-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)formamido]acetic acid

• ChemBase ID: 312832
• Molecular Formular: C19H16N2O5
• Molecular Mass: 352.34074
• Monoisotopic Mass: 352.10592162
• SMILES: C(=O)(CNC(=O)c1c(=O)n(c2c(c1O)cccc2)Cc1ccccc1)O
• Canonical SMILES: OC(=O)CNC(=O)c1c(O)c2ccccc2n(c1=O)Cc1ccccc1
• InChI: InChI=1S/C19H16N2O5/c22-15(23)10-20-18(25)16-17(24)13-8-4-5-9-14(13)21(19(16)26)11-12-6-2-1-3-7-12/h1-9,24H,10-11H2,(H,20,25)(H,22,23)
• InChIKey: CAOSCCRYLYQBES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-benzyl-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)formamido]acetic acid
• IUPAC Traditional name: [(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)formamido]acetic acid
• Synonyms: IOX2

Database IDs

• CAS Number: 931398-72-0

CALCULATED PROPERTIES

• Acid pKa: 3.3252532
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5259072
• LogD (pH = 7.4): -4.3318567
• Log P: 0.91409445
• Molar Refractivity: 93.7778 cm^3
• Polarizability: 35.479855 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: HIF

Product Information

• Salt Data: Free Base