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KBR 2822

CAT: 0931-T24256-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T24256-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
126988-60-1
Target
Others, Cholinesterase (ChE)
Related Pathways
Others, Neuroscience
Bioactivity
KBR 2822 is an inhibitor of esterase.
Smiles
O(P(SCCC)(OCC)=O)C1C(Cl)(F)C(F)(F)C1
Molecular Formula
C9H15ClF3O3PS
Molecular Weight
326.7
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Kbr 2822

structure given in first source

CAS Number126988-60-1
PubChem CID182779
IUPAC Name2-chloro-3-[ethoxy(propylsulfanyl)phosphoryl]oxy-1,1,2-trifluorocyclobutane
Molecular FormulaC9H15ClF3O3PS
Molecular Weight326.70
XLogP3
Topological Polar Surface Area60.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count18
Formal Charge0
Complexity347
SMILES
CCCSP(=O)(OCC)OC1CC(C1(F)Cl)(F)F
InChI
InChI=1S/C9H15ClF3O3PS/c1-3-5-18-17(14,15-4-2)16-7-6-8(11,12)9(7,10)13/h7H,3-6H2,1-2H3
InChIKey
DEMICWQHGWSYPB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Kbr 2822
CAS: 126988-60-1
CID: 182779
Formula: C9H15ClF3O3PS
MW: 326.70
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight326.70
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass326.0120147
Monoisotopic Mass326.0120147
Topological Polar Surface Area60.8 Ų
Heavy Atom Count18
Formal Charge0
Complexity347
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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