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2-Methylpiperazine-d6

CAT: 0804-HY-W015933S1-01Size: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W015933S1-01Size:2.5 mg
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Description
2-Methylpiperazine-d6 is the deuterium labeled 2-Methylpiperazine[1].
CAS Number
1219803-89-0
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
[2H]C([2H])([2H])C(C([2H])=C(C([2H])=C1[2H])O)=C1[N+]([O-])=O
Molecular Formula
C7HD6NO3
Molecular Weight
159.17
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

3-Methyl-d3-4-nitrophenol-2,5,6-d3
CAS Number1219803-89-0
PubChem CID131701147
IUPAC Name2,3,6-trideuterio-4-nitro-5-(trideuteriomethyl)phenol
Molecular FormulaC7H7NO3
Molecular Weight159.17
XLogP2.5
Topological Polar Surface Area66.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity154
SMILES
[2H]C1=C(C(=C(C(=C1[N+](=O)[O-])C([2H])([2H])[2H])[2H])O)[2H]
InChI
InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3/i1D3,2D,3D,4D
InChIKey
PIIZYNQECPTVEO-RLTMCGQMSA-N
Chemical Structure
2D Structure
2D structure of 3-Methyl-d3-4-nitrophenol-2,5,6-d3
CAS: 1219803-89-0
CID: 131701147
Formula: C7H7NO3
MW: 159.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight159.17
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass159.080253561
Monoisotopic Mass159.080253561
Topological Polar Surface Area66.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity154
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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