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
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