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Metribuzin DK

CAT: 0572-TRC-M339088-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M339088-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
56507-37-0
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
CC(C)(C)C1=NNC(=O)N(N)C1=O
Molecular Formula
C7 H12 N4 O2
Molecular Weight
184.2
InChI
InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
Additionnal Information
IUPAC name: 4-amino-6-tert-butyl-2H-1,2,4-triazine-3,5-dione
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Diketometribuzin

Metribuzin-diketo is a member of the class of 1,2,4-triazines that is 1,2,4-triazine-3,5(2H,4H)-dione substituted by an amino group at position 4 and a tert-butyl group at position 6. It is a metabolite of metribuzin. It has a role as a marine xenobiotic metabolite. It is a member of 1,2,4-triazines and a diketone.

CAS Number56507-37-0
PubChem CID41909
IUPAC Name4-amino-6-tert-butyl-2H-1,2,4-triazine-3,5-dione
Molecular FormulaC7H12N4O2
Molecular Weight184.20
XLogP-0.1
Topological Polar Surface Area87.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity289
SMILES
CC(C)(C)C1=NNC(=O)N(C1=O)N
InChI
InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
InChIKey
AHBXXEZLRFCZSF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diketometribuzin
CAS: 56507-37-0
CID: 41909
Formula: C7H12N4O2
MW: 184.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight184.20
XLogP3-0.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass184.09602564
Monoisotopic Mass184.09602564
Topological Polar Surface Area87.8 Ų
Heavy Atom Count13
Formal Charge0
Complexity289
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

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