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4-Methylimidazole-d6

CAT: 0931-TMIJ-0423-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TMIJ-0423-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1219804-79-1
Target
Endogenous Metabolite
Related Pathways
Metabolism
Bioactivity
4-Methylimidazole-d6 is a deuterated compound of 4-Methylimidazole. 4-Methylimidazole has a CAS number of 822-36-6.
Smiles
C1([2H])N([2H])C([2H])=C(C([2H])([2H])[2H])N=1
Molecular Formula
C4D6H0N2
Molecular Weight
88.14
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-Methylimidazole-d6
CAS Number1219804-79-1
PubChem CID92043220
IUPAC Name1,2,5-trideuterio-4-(trideuteriomethyl)imidazole
Molecular FormulaC4H6N2
Molecular Weight88.14
XLogP0.5
Topological Polar Surface Area28.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count6
Formal Charge0
Complexity44
SMILES
[2H]C1=C(N=C(N1[2H])[2H])C([2H])([2H])[2H]
InChI
InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)/i1D3,2D,3D/hD
InChIKey
XLSZMDLNRCVEIJ-RSRPWSGMSA-N
Chemical Structure
2D Structure
2D structure of 4-Methylimidazole-d6
CAS: 1219804-79-1
CID: 92043220
Formula: C4H6N2
MW: 88.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight88.14
XLogP30.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass88.090758676
Monoisotopic Mass88.090758676
Topological Polar Surface Area28.7 Ų
Heavy Atom Count6
Formal Charge0
Complexity44.8
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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