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Cyanazine-d5

CAT: 0804-HY-136375S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-136375S-01Size:1 mg
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Description
Cyanazine-d5 is deuterium labeled Cyanazine. Cyanazine, a triazine herbicide cyanazine, is used to control a variety of grass weeds and broadleaf weed. Cyanazine is proved non-genotoxic[1].
CAS Number
1190003-29-2
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
ClC1=NC(NC(C)(C)C#N)=NC(NC([2H])([2H])C([2H])([2H])[2H])=N1
Molecular Formula
C9H8D5ClN6
Molecular Weight
245.72
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.|[2]Gao, S., et al. Preparation and characterization of cyanazine–ydroxypropyl-beta-cyclodextrin inclusion complex. RSC Advances, 2019. 9 (45), 26109–26115.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Cyanazine-d5
CAS Number1190003-29-2
PubChem CID45038721
IUPAC Name2-[[4-chloro-6-(1,1,2,2,2-pentadeuterioethylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile
Molecular FormulaC9H13ClN6
Molecular Weight245.72
XLogP2.2
Topological Polar Surface Area86.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count16
Formal Charge0
Complexity272
SMILES
[2H]C([2H])([2H])C([2H])([2H])NC1=NC(=NC(=N1)Cl)NC(C)(C)C#N
InChI
InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)/i1D3,4D2
InChIKey
MZZBPDKVEFVLFF-SGEUAGPISA-N
Chemical Structure
2D Structure
2D structure of Cyanazine-d5
CAS: 1190003-29-2
CID: 45038721
Formula: C9H13ClN6
MW: 245.72
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight245.72
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass245.1204059
Monoisotopic Mass245.1204059
Topological Polar Surface Area86.5 Ų
Heavy Atom Count16
Formal Charge0
Complexity272
Isotope Atom Count5
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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