2-{4-[(7-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid

• ChemBase ID: 154203
• Molecular Formular: C17H13ClN2O4
• Molecular Mass: 344.74912
• Monoisotopic Mass: 344.05638459
• SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc1cnc2ccc(cc2n1)Cl
• Canonical SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc1cnc2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-14-7-2-11(18)8-15(14)20-16/h2-10H,1H3,(H,21,22)
• InChIKey: NUQZXROIVGBRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(7-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid
• IUPAC Traditional name: 2-{4-[(7-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid
• Synonyms: 2-(4-((7-Chloro-2-quinoxalinyl)oxy)-phenoxy)-propionic acid; NSC 697887; XK469

Database IDs

• MDL Number: MFCD05861262
• PubChem SID: 162248342; 24278776
• PubChem CID: 148183

CALCULATED PROPERTIES

• Acid pKa: 2.7929952
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2389655
• LogD (pH = 7.4): 0.39226502
• Log P: 3.886944
• Molar Refractivity: 85.8512 cm^3
• Polarizability: 34.97999 Å^3
• Polar Surface Area: 81.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... TOP2B(7155)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H12N2O4ClNa

DETAILS

Sigma Aldrich - X3628

Biochem/physiol Actions
XK469 is a topoisomerase IIβ inhibitor; apoptosis inducer.