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Methyl paraben-d4

CAT: 0804-HY-N0349S-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N0349S-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Methyl paraben-d4 is the deuterium labeled Methyl Paraben[1]. Methyl Paraben, isolated from the barks of Tsuga dumosa the methyl ester of p-hydroxybenzoic acid, is a standardized chemical allergen. Methyl Paraben is a stable, non-volatile compound used as an antimicrobial preservative in foods, agents and cosmetics. The physiologic effect of Methyl Paraben is by means of increased histamine release, and cell-mediated immunity[2].
CAS Number
362049-51-2
Product Name Alternative
Methyl 4-hydroxybenzoate-d4
UNSPSC
12352005
Hazard Statement
H303, H320, H402, H412
Target
Bacterial; Endogenous Metabolite
Type
Isotope-Labeled Compounds
Related Pathways
Anti-infection; Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Infection
Solubility
10 mM in DMSO
Smiles
O=C(OC)C1=C([2H])C([2H])=C(O)C([2H])=C1[2H]
Molecular Formula
C8H4D4O3
Molecular Weight
156.17
Precautions
H303, H320, H402, H412
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.|[2]Soni MG, et al. Evaluation of the health aspects of methyl paraben: a review of the published literature. Food Chem Toxicol. 2002 Oct;40 (10) :1335-73.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Methyl 4-hydroxy(~2~H_4_)benzoate
CAS Number362049-51-2
PubChem CID71750518
IUPAC Namemethyl 2,3,5,6-tetradeuterio-4-hydroxybenzoate
Molecular FormulaC8H8O3
Molecular Weight156.17
XLogP2
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity136
SMILES
[2H]C1=C(C(=C(C(=C1C(=O)OC)[2H])[2H])O)[2H]
InChI
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3/i2D,3D,4D,5D
InChIKey
LXCFILQKKLGQFO-QFFDRWTDSA-N
Chemical Structure
2D Structure
2D structure of Methyl 4-hydroxy(~2~H_4_)benzoate
CAS: 362049-51-2
CID: 71750518
Formula: C8H8O3
MW: 156.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight156.17
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass156.072451097
Monoisotopic Mass156.072451097
Topological Polar Surface Area46.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity136
Isotope Atom Count4
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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