Basic information
- CAS
157435-10-4- Standard SMILES
CC(Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O- InChIKey
NUQZXROIVGBRGR-UHFFFAOYSA-N- Molecular formula
- C17H13ClN2O4
- Average molar mass
- 344.7 g/mol
- Monoisotopic mass
- 344.0563846
Overview
structure in first source
Names & identifiers
- Preferred name
- XK-469 Free acid
- IUPAC
- 2-[4-(7-chloroquinoxalin-2-yl)oxyphenoxy]propanoic acid
- English name
- 2-(4-((7-Chloro-2-quinoxalinyl)oxy)-phenoxy)-propionic acid
- Molecular formula
- C17H13ClN2O4
- Molecular weight
- 344.75
Names & synonyms
xk-469 free acidA9M6WCT45LNSC-697887RefChem:934331157435-10-4NSC 6978872-[4-(7-chloroquinoxalin-2-yl)oxyphenoxy]propanoic acidNSC6978872-(4-((7-Chloro-2-quinoxalinyl)oxy)phenoxy)propanoic acid2-(4-((7-chloroquinoxalin-2-yl)oxy)phenoxy)propanoic acidNSC656889UNII-A9M6WCT45L
Show more names
XK4692-[4-[(7-chloro-2-quinoxalinyl)oxy]phenoxy]Propanoic acid2-(4-((7-Chloro-2-quinoxalinyl)oxy)-phenoxy)-propionic acidPropanoic acid, 2-[4-[(7-chloro-2-quinoxalinyl)oxy]-phenoxy]-, (+/-)-2-(4-((7-Chloro-2-quinoxalinyl)oxy)phenoxy)propionic acid, NSC 697887
Propanoic acid, (+/-)-157435-10-4 (free)CHEMBL51302orb1739050SCHEMBL1958606SCHEMBL31494114XK-469SNUQZXROIVGBRGR-UHFFFAOYSA-N
Database identifiers
- CAS
157435-10-4、157542-92-2
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 81.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 431
Physicochemical properties
- Boiling point
- 533.3 · 533.3±50.0 °C(Predicted)
- Density
- 1.409 · 1.409±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 3.11 · 3.11±0.10(Predicted)
- 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
- SMILES
- CC(Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(O)=O
- FDA UNII
- 9 M6WCT45L · A9M6WCT45L
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesXK469 is an analog of the herbicide assure. XK469 downregulation growth arrest-specific 2 (GAS2) gene expression. XK469 has antitumor activity[1].
Suppliers2 total
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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