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Pinoxaden

CAT: 0572-TRC-P469505-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P469505-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
243973-20-8
Synonyms
NewAxial; 8-(2,6-Diethyl-4-methylphenyl)-1,2,4,5-tetrahydro-7-oxo-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-Dimethyl-propanoic Acid Ester;
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
CCc1cc(C)cc(CC)c1C2=C(OC(=O)C(C)(C)C)N3CCOCCN3C2=O
Molecular Formula
C23 H32 N2 O4
Molecular Weight
400.51
InChI
InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
Additionnal Information
IUPAC name: [8-(2,6-diethyl-4-methylphenyl)-9-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-yl] 2,2-dimethylpropanoate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Pinoxaden

Pinoxaden is a pyrazolooxadiazepine that is 7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin which is substituted at positions 8 and 9 by 2,6-diethyl-4-methylphenyl and pivaloyloxy groups, respectively. A pro-herbicide (by hydrolysis of the pivalate ester to give the corresponding enol), it is used for control of grass weeds in cereal crops. It has a role as a proherbicide, an agrochemical, a xenobiotic, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an environmental contaminant. It is a pyrazolooxadiazepine and a pivalate ester. It is functionally related to a pinoxaden acid.

CAS Number243973-20-8
PubChem CID210326
IUPAC Name[8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate
Molecular FormulaC23H32N2O4
Molecular Weight400.5
XLogP4.6
Topological Polar Surface Area59.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity652
SMILES
CCC1=CC(=CC(=C1C2=C(N3CCOCCN3C2=O)OC(=O)C(C)(C)C)CC)C
InChI
InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
InChIKey
MGOHCFMYLBAPRN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pinoxaden
CAS: 243973-20-8
CID: 210326
Formula: C23H32N2O4
MW: 400.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.5
XLogP34.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass400.23620751
Monoisotopic Mass400.23620751
Topological Polar Surface Area59.1 Ų
Heavy Atom Count29
Formal Charge0
Complexity652
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-W425676-01Pinoxaden
CS-T-103517Pinoxaden-d3
PMA02044-01Pinoxaden despivoloyl
HY-W425676RPinoxaden (Standard)
AR-P01988-01Pinoxaden Impurity 1
CS-P-09227Pinoxaden Metabolite SYN502836
RG-A260644-01Pinoxaden (controlled substance)
AR-P31704-01Pinoxaden Metabolite SYN505164

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