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F6473-8028 structure
F6473-8028 structure

F6473-8028

Iupac Name:2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoic acid
CAS No.: 76578-12-6
Molecular Weight:344.751
Modify Date.: 2022-04-12 09:35
1. Names and Identifiers
1.1 Name
F6473-8028
1.2 Synonyms

(e)-4-((1-cinnamoylpiperidin-4-yl)oxy)-6-methyl-2h-pyran-2-one AKOS024571799 MOLPORT-030-078-342 ZINC206970233

1.3 CAS No.
76578-12-6
1.4 CID
178795
1.5 Molecular Formula
C17H16Cl2O4 (isomer)
1.6 Inchi
InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)
1.7 InChkey
ABOOPXYCKNFDNJ-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C(=O)O)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
1.9 Isomers Smiles
CC(C(=O)O)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
2. Properties
3.1 Refractive index
1.648
3.1 Precise Quality
344.05600
3.1 PSA
81.54000
3.1 logP
3.92740
3. Safety and Handling
4.1 Risk Statements
22-24/25
4.1 Safety Statements
22-24/25
4.1 RIDADR
UN3077 9/PG 3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 344.751g/mol
  • Molecular Formula: C17H16Cl2O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 344.0563846
  • Monoisotopic Mass: 344.0563846
  • Complexity: 431
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 81.5
  • Heavy Atom Count: 24
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgIACAAACB7hliY+zrIIFgCoATT3TAaCiCQxdyAI2CF/fpgPZuLFs5+feCjkwBHb6AfQQAAAAQBAAAIAACACAIAABAAAQAAAAAAAAA==
7. Realated Product Infomation