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4-​Hydroxy-​3-​methoxy benzaldehyde-​d3

CAT: 0804-HY-N0098S1-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N0098S1-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
4- Hydroxy-3-methoxy benzaldehyde-d3 is the deuterium labeled Vanillin[1]. Vanillin (p-Vanillin) is a single molecule extracted from vanilla beans and also a popular odor used widely in perfume, food and medicine[2][3].
CAS Number
74495-74-2
UNSPSC
12352005
Hazard Statement
H302
Target
Endogenous Metabolite
Type
Isotope-Labeled Compounds
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
[2H]C([2H])([2H])OC1=CC(C=O)=CC=C1O
Molecular Formula
C8H5D3O3
Molecular Weight
155.17
Precautions
H302
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]Lee SY, et al. Vanillin attenuates negative effects of ultraviolet A on the stemness of human adipose tissue-derived mesenchymal stem cells. Food Chem Toxicol. 2016 Oct;96:62-9.|[3]Xu J, et al. Vanillin-induced amelioration of depression-like behaviors in rats by modulating monoamine neurotransmitters in the brain. Psychiatry Res. 2015 Feb 28225 (3) :509-14.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, stored under nitrogen)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

4-Hydroxy-3-methoxybenzaldehyde-d3

See also: Vanillin (annotation moved to).

CAS Number74495-74-2
PubChem CID10749408
IUPAC Name4-hydroxy-3-(trideuteriomethoxy)benzaldehyde
Molecular FormulaC8H8O3
Molecular Weight155.17
XLogP1.2
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity135
SMILES
[2H]C([2H])([2H])OC1=C(C=CC(=C1)C=O)O
InChI
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3/i1D3
InChIKey
MWOOGOJBHIARFG-FIBGUPNXSA-N
Chemical Structure
2D Structure
2D structure of 4-Hydroxy-3-methoxybenzaldehyde-d3
CAS: 74495-74-2
CID: 10749408
Formula: C8H8O3
MW: 155.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight155.17
XLogP31.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass155.066174351
Monoisotopic Mass155.066174351
Topological Polar Surface Area46.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity135
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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