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Benzoic-3,5 Acid-d2

CAT: 0804-HY-N0216BSSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N0216BSSize:1 mg
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Description
Benzoic-3,5 Acid-d2 is the deuterium labeled Benzoic-3,5 Acid[1].
CAS Number
37960-84-2
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
OC(C1=CC([2H])=CC([2H])=C1)=O
Molecular Formula
C7H4D2O2
Molecular Weight
124.13
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
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

Benzoic-3,5-d2 Acid
CAS Number37960-84-2
PubChem CID13000564
IUPAC Name3,5-dideuteriobenzoic acid
Molecular FormulaC7H6O2
Molecular Weight124.13
XLogP1.9
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity103
SMILES
[2H]C1=CC(=CC(=C1)C(=O)O)[2H]
InChI
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i2D,3D
InChIKey
WPYMKLBDIGXBTP-PBNXXWCMSA-N
Chemical Structure
2D Structure
2D structure of Benzoic-3,5-d2 Acid
CAS: 37960-84-2
CID: 13000564
Formula: C7H6O2
MW: 124.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight124.13
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass124.049332922
Monoisotopic Mass124.049332922
Topological Polar Surface Area37.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity103
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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