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Acetanthranil-d3

CAT: 0804-HY-W060131S-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W060131S-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Acetanthranil-d3 is the deuterium labeled Acetanthranil[1].
CAS Number
1794905-25-1
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
O=C1C2=CC=CC=C2N=C(O1)C([2H])([2H])[2H]
Molecular Formula
C9H4D3NO2
Molecular Weight
164.18
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Acetanthranil-d3
CAS Number1794905-25-1
PubChem CID71312753
IUPAC Name2-(trideuteriomethyl)-3,1-benzoxazin-4-one
Molecular FormulaC9H7NO2
Molecular Weight164.18
XLogP1.3
Topological Polar Surface Area38.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity235
SMILES
[2H]C([2H])([2H])C1=NC2=CC=CC=C2C(=O)O1
InChI
InChI=1S/C9H7NO2/c1-6-10-8-5-3-2-4-7(8)9(11)12-6/h2-5H,1H3/i1D3
InChIKey
WMQSKECCMQRJRX-FIBGUPNXSA-N
Chemical Structure
2D Structure
2D structure of Acetanthranil-d3
CAS: 1794905-25-1
CID: 71312753
Formula: C9H7NO2
MW: 164.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight164.18
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass164.066508704
Monoisotopic Mass164.066508704
Topological Polar Surface Area38.7 Ų
Heavy Atom Count12
Formal Charge0
Complexity235
Isotope Atom Count3
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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