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NSC 190686-d3

CAT: 0804-HY-Y0085SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-Y0085SSize:1 mg
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Description
NSC 190686-d3 is the deuterium labeled NSC 190686[1].
CAS Number
1219798-70-5
Product Name Alternative
3,4-Difluorobenzoic acid-d3
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
OC(C1=C([2H])C(F)=C(C([2H])=C1[2H])F)=O
Molecular Formula
C7HD3F2O2
Molecular Weight
161.12
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

3,4-Difluorobenzoic-d3 acid
CAS Number1219798-70-5
PubChem CID131869284
IUPAC Name2,3,6-trideuterio-4,5-difluorobenzoic acid
Molecular FormulaC7H4F2O2
Molecular Weight161.12
XLogP1.8
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity161
SMILES
[2H]C1=C(C(=C(C(=C1C(=O)O)[2H])F)F)[2H]
InChI
InChI=1S/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)/i1D,2D,3D
InChIKey
FPENCTDAQQQKNY-CBYSEHNBSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Difluorobenzoic-d3 acid
CAS: 1219798-70-5
CID: 131869284
Formula: C7H4F2O2
MW: 161.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight161.12
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass161.03676593
Monoisotopic Mass161.03676593
Topological Polar Surface Area37.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity161
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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