Kbr 2822
Basic information
- CAS
126988-60-1- Standard SMILES
CCCSP(=O)(OCC)OC1CC(F)(F)C1(F)Cl- InChIKey
DEMICWQHGWSYPB-UHFFFAOYSA-N- Molecular formula
- C9H15ClF3O3PS
- Average molar mass
- 326.7 g/mol
- Monoisotopic mass
- 326.0120147
Overview
structure given in first source
Names & identifiers
- Preferred name
- Kbr 2822
- IUPAC
- 2-chloro-3-[ethoxy(propylsulfanyl)phosphoryl]oxy-1,1,2-trifluorocyclobutane
- English name
- Phosphorothioic acid, O-(2-chloro-2,3,3-trifluorocyclobutyl) O-ethyl S-propyl ester
- Molecular formula
- C9H15ClF3O3PS
- Molecular weight
- 326.7
Names & synonyms
KBR 2822126988-60-1KBR-2822RefChem:151059O-(2-Chloro-2,3,3-trifluorocyclobutyl) O-ethyl S-propyl phosphorothioate2-chloro-3-[ethoxy(propylsulfanyl)phosphoryl]oxy-1,1,2-trifluorocyclobutanePhosphorothioic acid, O-(2-chloro-2,3,3-trifluorocyclobutyl) O-ethyl S-propyl esterorb1703282DTXSID50925754DEMICWQHGWSYPB-UHFFFAOYSA-NAKOS040745941HY-118222
Show more names
T24256O-(2-chloro-2,3,3 trifluorocyclobutyl) O-ethyl S-propyl phosphorothioate
Database identifiers
- CAS
126988-60-1- PubChem CID
- 182779
- DTXSID
DTXSID50925754- Nikkaji
- J613.329K
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 60.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 347
Physicochemical properties
- Boiling point
- 325.5 · 325.5±52.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
Chemistry & industry
Applications
DescriptionKBR 2822 is an esterase inhibitor that causes exacerbation (promotion) of toxic and traumatic axonopathies.
UsesKBR 2822 is an inhibitor of neurological target esterase (NTE) and has an inhibitory effect on AChE. KBR 2822 can aggravate neurological damage under certain conditions, but does not cause neurological disease when used alone in the absence of direct neurotoxicity or biochemical damage.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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