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Bromuron-d6

CAT: 0804-HY-144186S-02Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-144186S-02Size:1 mg
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Description
Bromuron-d6 is the deuterium labeled Bromuron[1].
CAS Number
2030182-53-5
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
O=C(N(C([2H])([2H])[2H])C([2H])([2H])[2H])NC1=CC=C(C=C1)Br
Molecular Formula
C9H5D6BrN2O
Molecular Weight
249.14
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-223.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Bromuron-d6
CAS Number2030182-53-5
PubChem CID163408809
IUPAC Name3-(4-bromophenyl)-1,1-bis(trideuteriomethyl)urea
Molecular FormulaC9H11BrN2O
Molecular Weight249.14
XLogP2.2
Topological Polar Surface Area32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity176
SMILES
[2H]C([2H])([2H])N(C(=O)NC1=CC=C(C=C1)Br)C([2H])([2H])[2H]
InChI
InChI=1S/C9H11BrN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)/i1D3,2D3
InChIKey
GSNZNZUNAJCHDO-WFGJKAKNSA-N
Chemical Structure
2D Structure
2D structure of Bromuron-d6
CAS: 2030182-53-5
CID: 163408809
Formula: C9H11BrN2O
MW: 249.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight249.14
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass248.04314
Monoisotopic Mass248.04314
Topological Polar Surface Area32.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity176
Isotope Atom Count6
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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