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Aniline-d2

CAT: 0804-HY-W723695-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W723695-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Aniline-d2 is deuterium labeled Aniline[1].
CAS Number
1122-59-4
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Smiles
[2H]N(C1=CC=CC=C1)[2H]
Molecular Formula
C6H5D2N
Molecular Weight
95.14
Precautions
P261-P280-P302+P352
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

(~2~H_2_)Aniline

See also: Aniline (annotation moved to); Phenyl, 4-amino- (annotation moved to); Phenylamidogen (annotation moved to).

CAS Number1122-59-4
PubChem CID13000438
IUPAC NameN,N-dideuterioaniline
Molecular FormulaC6H7N
Molecular Weight95.14
XLogP0.9
Topological Polar Surface Area26
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count7
Formal Charge0
Complexity46
SMILES
[2H]N([2H])C1=CC=CC=C1
InChI
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i/hD2
InChIKey
PAYRUJLWNCNPSJ-ZSJDYOACSA-N
Chemical Structure
2D Structure
2D structure of (~2~H_2_)Aniline
CAS: 1122-59-4
CID: 13000438
Formula: C6H7N
MW: 95.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight95.14
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass95.070402719
Monoisotopic Mass95.070402719
Topological Polar Surface Area26 Ų
Heavy Atom Count7
Formal Charge0
Complexity46.1
Isotope Atom Count2
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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