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P-Anisic acid-d4

CAT: 0804-HY-N1394S1-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N1394S1-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
P-Anisic acid-d4 is the deuterium labeled p-Anisic acid[1]. p-Anisic acid (4-Methoxybenzoic acid) is one of the isomers of anisic acid, with anti-bacterial and antiseptic properties[2].
CAS Number
152404-46-1
Product Name Alternative
4-Methoxybenzoic acid-d4; Draconic acid-d4
UNSPSC
12352005
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(O)C1=C([2H])C([2H])=C(OC)C([2H])=C1[2H]
Molecular Formula
C8H4D4O3
Molecular Weight
156.17
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]DeWeerd K, et al. Metabolism of the 18O-methoxy substituent of 3-methoxybenzoic acid and other unlabeled methoxybenzoic acids by anaerobic bacteria. Appl Environ Microbiol. 1988 May;54 (5) :1237-42.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

4-Methoxybenzoic-2,3,5,6-D4 acid
CAS Number152404-46-1
PubChem CID102602369
IUPAC Name2,3,5,6-tetradeuterio-4-methoxybenzoic acid
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)O)[2H])[2H])OC)[2H]
InChI
InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/i2D,3D,4D,5D
InChIKey
ZEYHEAKUIGZSGI-QFFDRWTDSA-N
Chemical Structure
2D Structure
2D structure of 4-Methoxybenzoic-2,3,5,6-D4 acid
CAS: 152404-46-1
CID: 102602369
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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