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N-Decarboxymethylated Indoxacarb

CAT: 0572-TRC-D101414-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D101414-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
200568-74-7
Synonyms
Indeno[1,2-e][1,3,4]oxadiazine-4a(3H)-carboxylic acid, 7-chloro-2,5-dihydro-2-[[[4-(trifluoromethoxy)phenyl]amino]carbonyl]-, methyl ester, (S)-; DCJW; N-Decarboxymethylated indoxacarb
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
COC(=O)[C@]12Cc3cc(Cl)ccc3C1=NN(CO2)C(=O)Nc4ccc(OC(F)(F)F)cc4
Molecular Formula
C20 H15 Cl F3 N3 O5
Molecular Weight
469.8
InChI
InChI=1S/C20H15ClF3N3O5/c1-30-17(28)19-9-11-8-12(21)2-7-15(11)16(19)26-27(10-31-19)18(29)25-13-3-5-14(6-4-13)32-20(22,23)24/h2-8H,9-10H2,1H3,(H,25,29)/t19-/m0/s1
Additionnal Information
IUPAC name: methyl (4aS)-7-chloro-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(S)-Indoxacarb metabolite IN-JT 333
CAS Number200568-74-7
PubChem CID149549437
IUPAC Namemethyl (4aS)-7-chloro-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate
Molecular FormulaC20H15ClF3N3O5
Molecular Weight469.8
XLogP4.4
Topological Polar Surface Area89.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity774
SMILES
COC(=O)[C@]12CC3=C(C1=NN(CO2)C(=O)NC4=CC=C(C=C4)OC(F)(F)F)C=CC(=C3)Cl
InChI
InChI=1S/C20H15ClF3N3O5/c1-30-17(28)19-9-11-8-12(21)2-7-15(11)16(19)26-27(10-31-19)18(29)25-13-3-5-14(6-4-13)32-20(22,23)24/h2-8H,9-10H2,1H3,(H,25,29)/t19-/m0/s1
InChIKey
ZQBDNGWVXFMUHC-IBGZPJMESA-N
Chemical Structure
2D Structure
2D structure of (S)-Indoxacarb metabolite IN-JT 333
CAS: 200568-74-7
CID: 149549437
Formula: C20H15ClF3N3O5
MW: 469.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.8
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass469.0652328
Monoisotopic Mass469.0652328
Topological Polar Surface Area89.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity774
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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