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4-Methylanisole-d7-1

CAT: 0804-HY-W012835S4Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W012835S4Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
4-Methylanisole-d7-1 is the deuterium labeled 4-Methylanisole[1]. 4-Methylanisole (4-Methoxytoluene) is food flavoring agent and can be naturally found in Ylang Ylang fragrance oil[2].
CAS Number
1219798-94-3
Product Name Alternative
4-Methoxytoluene-d7
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
[2H]C([2H])([2H])OC1=C([2H])C([2H])=C(C([2H])=C1[2H])C
Molecular Formula
C8H3D7O
Molecular Weight
129.21
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]Esther F A Brandon, et al. Implementation of Toxicokinetics in Toxicity studies--Toxicokinetics of 4-methylanisole and Its Metabolites in Juvenile and Adult Rats. Regul Toxicol Pharmacol. 2015 Oct;73 (1) :55-64.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

4-Methoxy-d3-toluene-2,3,5,6-d4
CAS Number1219798-94-3
PubChem CID131701207
IUPAC Name1,2,4,5-tetradeuterio-3-methyl-6-(trideuteriomethoxy)benzene
Molecular FormulaC8H10O
Molecular Weight129.21
XLogP2.7
Topological Polar Surface Area9.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity72
SMILES
[2H]C1=C(C(=C(C(=C1C)[2H])[2H])OC([2H])([2H])[2H])[2H]
InChI
InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3/i2D3,3D,4D,5D,6D
InChIKey
CHLICZRVGGXEOD-VVMRUBJMSA-N
Chemical Structure
2D Structure
2D structure of 4-Methoxy-d3-toluene-2,3,5,6-d4
CAS: 1219798-94-3
CID: 131701207
Formula: C8H10O
MW: 129.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight129.21
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass129.117102160
Monoisotopic Mass129.117102160
Topological Polar Surface Area9.2 Ų
Heavy Atom Count9
Formal Charge0
Complexity72.6
Isotope Atom Count7
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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