ISOCAFFEINE

CAS No.：519-32-4

Important Notice

This product is a chemical product/pharmaceutical intermediate. It is not a drug, an active pharmaceutical ingredient (API), or a pharmaceutical-grade material. It has not been granted a drug approval number or a Chemical Drug Substance Approval Notice, has not passed drug-related review and approval, and is not manufactured, tested, or released in accordance with pharmaceutical GMP.
This product is intended solely for non-clinical research, process development, quality studies, further chemical processing, or chemical synthesis. It must not be used in drug-product manufacturing, clinical trials, clinical diagnosis, or administration to humans or animals, or be sold, used as an input, submitted for regulatory filing, or released as an API or pharmaceutical material.
The purchaser must not use this product, or supply it to another party, for personal consumption, sports or fitness, weight loss, health supplements, food, or animal feed.

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ISOCAFFEINE Basic information

Product Name:	ISOCAFFEINE
Synonyms:	2,6-DIHYDROXY-1,3,9-TRIMETHYLPURINE;1,3,9-TRIMETHYLXANTHINE;CAFFEINE IMP C;ISOCAFFEINE;3,9-dihydro-1,3,9-trimethyl-1H-purine-2,6-dione;1,3,9-TRIMETHYLXANTHINE (ISOCAFFEINE) 2, 6-DIHYDROXY-1,3,9-T;2,6-Dihydroxy-1,3,9-trimethylpurine, Isocaffeine;1,3,9- Trimethyllxanthine
CAS:	519-32-4
MF:	C8H10N4O2
MW:	194.19
EINECS:	208-267-7
Product Categories:
Mol File:	519-32-4.mol

ISOCAFFEINE Chemical Properties

Melting point	288-290°C (dec.)
Boiling point	416.8±37.0 °C(Predicted)
density	1.45±0.1 g/cm3(Predicted)
storage temp.	Room temp
solubility	H2O: >20mg/mL
form	solid
pka	0.74±0.70(Predicted)
color	White to Off-White
BRN	196140

Safety Information

WGK Germany	3
F	10-23

MSDS Information

Provider	Language
SigmaAldrich	English

ISOCAFFEINE Usage And Synthesis

Uses	Isocaffeine is an impurity of Caffeine (C080100), a xanthine alkaloid that acts as a stimulant drug and a reversible acetylcholinesterase inhibitor.
General Description	Pharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards
Biochem/physiol Actions	1,3,9-Trimethylxanthine is an adenosine receptor antagonist.

ISOCAFFEINE Preparation Products And Raw materials

Raw materials

6-chloro-1,3-dimethyl-5-nitro-pyrimidine-2,4-quinone-->2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetonitrile-->1,3-Dimethyl-6-(methylamino)-5-nitrouracil-->1,3,9-Trimethyl-8-thioxo-8,9-dihydro-7H-purine-2,6(1H,3H)-dione-->methyl (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetate-->5-amino-1,3-dimethyl-6-(methylamino)-1,2,3,4-tetr ahydropyrimidine-2,4-dione-->3-(1,3-dimethyl-2,6-dioxo-purin-7-yl)propanenitrile-->5,6-Diamino-1,3-dimethyluracil hydrate-->6-Chloro-1,3-dimethyl-2,4-(1H,3H)-pyrimidinedione-->1,3-Dimethylbarbituric acid-->Theophylline-->Formic acid-->Dimethyl sulfate

Preparation Products

2H-Pyran-2-one, 3,4,6-triphenyl-

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