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P-Tolualdehyde-d4

CAT: 0804-HY-W012860S1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W012860S1Size:1 mg
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Description
P-Tolualdehyde-d4 is the deuterium labeled p-Tolualdehyde. p-Tolualdehyde is the active small molecule, that could used as drug intermediate[1].
CAS Number
1219804-07-5
UNSPSC
12352005
Target
Drug Intermediate; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
O=CC1=C([2H])C([2H])=C(C([2H])=C1[2H])C
Molecular Formula
C8H4D4O
Molecular Weight
124.17
References & Citations
[1]Han Y T, et al. Discovery of Highly Potent Multidrug Resistance (MDR) Reversal Agents: Aminosulfonylaryl Isoxazole Derivatives[J]. ChemInform, 2009, 40 (36) : i.|[2]Inoue H, et al. 4- (5, 6-Dimethoxy-2-phthalimidinyl) phenylsulfonyl Hydrazide as a Fluorescent Labeling Reagent for Determination of Aldehydes in HPLC[J]. Analytical sciences, 1997, 13 (4) : 669-671.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

p-Tolualdehyde-2,3,5,6-d4
CAS Number1219804-07-5
PubChem CID131869372
IUPAC Name2,3,5,6-tetradeuterio-4-methylbenzaldehyde
Molecular FormulaC8H8O
Molecular Weight124.17
XLogP2.1
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity90
SMILES
[2H]C1=C(C(=C(C(=C1C)[2H])[2H])C=O)[2H]
InChI
InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3/i2D,3D,4D,5D
InChIKey
FXLOVSHXALFLKQ-QFFDRWTDSA-N
Chemical Structure
2D Structure
2D structure of p-Tolualdehyde-2,3,5,6-d4
CAS: 1219804-07-5
CID: 131869372
Formula: C8H8O
MW: 124.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight124.17
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass124.082621858
Monoisotopic Mass124.082621858
Topological Polar Surface Area17.1 Ų
Heavy Atom Count9
Formal Charge0
Complexity90.7
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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