Caffeine-Trimethyl-13C3

Name: Caffeine-Trimethyl-13C3
Brand: Vaqora Chemicals
SKU: VQ-029583

About Caffeine-Trimethyl-13C3

Caffeine-Trimethyl-13C3 (CAS 78072-66-9) is a stable isotope labelled analogue related to Caffeine offered by Vaqora Chemicals. With the molecular formula C8H10N4O2, it has a molar mass of 197.17 g/mol. The IUPAC name is 1,3,7-tri((113C)methyl)purine-2,6-dione. Common synonyms include Caffeine-13C3.

The product is provided as a solid. Reference materials should be stored sealed and away from light and moisture, as specified on the accompanying COA. Under GHS it is labelled “Warning”, so handle it with suitable PPE and consult the SDS.

Its mass shift relative to the unlabelled analyte makes it a dependable internal standard for LC-MS/MS assays, improving accuracy in bioanalysis, therapeutic drug monitoring and method validation. Buyers come mainly from pharmaceutical manufacturing and academic and industrial research.

We offer Caffeine-Trimethyl-13C3 in 10 mg, 25 mg, 50 mg and 100 mg packs with a batch-specific COA, and ship to customers worldwide.

Typical applications

LC-MS/MS internal standard
Bioanalytical quantitation
Pharmacokinetic studies

Industries

Related to Caffeine

View every impurity, metabolite and intermediate we list for Caffeine.

Caffeine impurities

Grade guides

Specifications & identifiers

Chemical identifiers
Product name	Caffeine-Trimethyl-13C3
Catalogue No.	VQ-029583
CAS Number	78072-66-9
IUPAC name	1,3,7-tri((113C)methyl)purine-2,6-dione
Molecular formula	C₈H₁₀N₄O₂
Molecular weight	197.17 g/mol
Exact mass	197.0904
Grade	Reference Standard
HSN code	38229090
InChIKey	RYYVLZVUVIJVGH-VMIGTVKRSA-N
SMILES	[13CH3]N1C=NC2=C1C(=O)N(C(=O)N2[13CH3])[13CH3]
PubChem CID	10241810

Physical properties
Physical form	Solid
LogP (XLogP3)	-0.1
H-bond donors / acceptors	0 / 3
TPSA	58.4 Å²
Synonyms	Caffeine-13C3, 1,3,7-Tris((13C)methyl)-3,7-dihydro-1H-purine-2,6-dione, 1,3,7-Tris[(13C)methyl]-3,7-dihydro-1H-purine-2,6-dione, 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-tri(methyl-13C)-, 1,3,7-Tris[(~13~C)methyl]-3,7-dihydro-1H-purine-2,6-dione

Safety & hazard information (GHS)

Harmful / irritant

Signal word: Warning

Hazard statements

H302Harmful if swallowed

Precautionary statements: P264, P270, P301 + P317, P330, P501

Classification is indicative (aggregated GHS notifications) and may vary by grade and concentration. Always refer to the SDS supplied with your lot.

Documents

Safety Data Sheet (SDS)16-section GHS · on request Certificate of AnalysisTypical / batch COA · on request Specification sheetTDS / MOA · on request

Frequently asked questions

What is the CAS number of Caffeine-Trimethyl-13C3?

The CAS Registry Number of Caffeine-Trimethyl-13C3 is 78072-66-9. It is also known as Caffeine-13C3, 1,3,7-Tris((13C)methyl)-3,7-dihydro-1H-purine-2,6-dione, 1,3,7-Tris[(13C)methyl]-3,7-dihydro-1H-purine-2,6-dione.

What is the molecular formula and molecular weight of Caffeine-Trimethyl-13C3?

Caffeine-Trimethyl-13C3 has the molecular formula C8H10N4O2 and a molecular weight of 197.17 g/mol. Its IUPAC name is 1,3,7-tri((113C)methyl)purine-2,6-dione.

What is Caffeine-Trimethyl-13C3 used for?

Caffeine-Trimethyl-13C3 is supplied as a characterised reference material related to Caffeine. It is used for analytical method development and validation (AMV), impurity profiling, stability studies and quality control, and in ANDA/DMF regulatory filings.

Which grade and pack sizes of Caffeine-Trimethyl-13C3 can I order?

We supply Caffeine-Trimethyl-13C3 in Reference Standard grade, in 10 mg, 25 mg, 50 mg, 100 mg packs. Larger bulk quantities and custom packing are quoted on request.

Do you provide a COA and SDS with Caffeine-Trimethyl-13C3?

Yes. Every lot of Caffeine-Trimethyl-13C3 is shipped with a batch-specific Certificate of Analysis, and a 16-section GHS Safety Data Sheet is provided with the quotation and the shipment.

Can Caffeine-Trimethyl-13C3 be shipped internationally?

Yes. Caffeine-Trimethyl-13C3 is classified as hazardous, so it is packed in UN-approved packaging and shipped as dangerous goods under IATA/IMDG rules. We export worldwide on EXW, FOB, CIF and DAP terms.