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Caffeine-d3

CAT: 1459-CS-O-02851Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1459-CS-O-02851Size:1 Each
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Description
Caffeine-d3 is listed under Stable Isotopes and is intended for analytical research, quality control and pharmaceutical reference standard applications. It is associated with Caffeine. The product is supplied by Clearsynth under CAT No. CS-O-02851. Clearsynth provides this compound for research and analytical use, with product information including CAS number, molecular formula, molecular weight and product enquiry details.
Overview
NULL
CAS Number
26351-04-2
Synonyms
Caffeine-d3
Molecular Formula
C 8 H 7 D 3 N 4 O 2
Molecular Weight
197.2
Additionnal Information
Caffeine-d3 is supplied with detailed characterization data compliant with regulatory guideline. Caffeine-d3 can be used for analytical method development, method validation (AMV), Quality Control (QC) application for Abbreviated New Drug Application (ANDA), or during commercial production of Caffeine.
Storage Conditions
Refer MSDS for complete information.
Applications Notes
NULL
HSN Code
38229010
Hazard Compound
Refer MSDS for accurate information.

Chemical Information

3,7-Dihydro-1,3-dimethyl-7-(methyl-d3)-1H-purine-2,6-dione
CAS Number26351-04-2
PubChem CID13001300
IUPAC Name1,3-dimethyl-7-(trideuteriomethyl)purine-2,6-dione
Molecular FormulaC8H10N4O2
Molecular Weight197.21
XLogP-0.1
Topological Polar Surface Area58.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity293
SMILES
[2H]C([2H])([2H])N1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i1D3
InChIKey
RYYVLZVUVIJVGH-FIBGUPNXSA-N
Chemical Structure
2D Structure
2D structure of 3,7-Dihydro-1,3-dimethyl-7-(methyl-d3)-1H-purine-2,6-dione
CAS: 26351-04-2
CID: 13001300
Formula: C8H10N4O2
MW: 197.21
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight197.21
XLogP3-0.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass197.09920581
Monoisotopic Mass197.09920581
Topological Polar Surface Area58.4 Ų
Heavy Atom Count14
Formal Charge0
Complexity293
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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BBA35104-01Caffeine d3
AR-C01065-01Caffeine-d3
TRC-C801021-25MGCaffeine-d3 (7-methyl-d3)
TRC-C080104-5MGCaffeine-d3 (1-methyl-d3)
RM-C010603-01Caffeine-d3 (controlled substance)
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