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4-Ethylaniline-d11

CAT: 0804-HY-Y0013SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-Y0013SSize:1 mg
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Description
4-Ethylaniline-d11 is the deuterium labeled 4-Ethylaniline[1].
CAS Number
1219802-96-6
Product Name Alternative
4-Aminoethylbenzene-d11
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([2H])([2H])C1=C([2H])C([2H])=C(C([2H])=C1[2H])N([2H])[2H]
Molecular Formula
C8D11N
Molecular Weight
132.25
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

4-Ethylaniline-D11
CAS Number1219802-96-6
PubChem CID162343603
IUPAC NameN,N,2,3,5,6-hexadeuterio-4-(1,1,2,2,2-pentadeuterioethyl)aniline
Molecular FormulaC8H11N
Molecular Weight132.25
XLogP2
Topological Polar Surface Area26
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity72
SMILES
[2H]C1=C(C(=C(C(=C1C([2H])([2H])C([2H])([2H])[2H])[2H])[2H])N([2H])[2H])[2H]
InChI
InChI=1S/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3/i1D3,2D2,3D,4D,5D,6D/hD2
InChIKey
HRXZRAXKKNUKRF-NPIAGUBKSA-N
Chemical Structure
2D Structure
2D structure of 4-Ethylaniline-D11
CAS: 1219802-96-6
CID: 162343603
Formula: C8H11N
MW: 132.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight132.25
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass132.158193561
Monoisotopic Mass132.158193561
Topological Polar Surface Area26 Ų
Heavy Atom Count9
Formal Charge0
Complexity72.6
Isotope Atom Count11
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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