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Merck
CN

PHL89808

Theobromine

phyproof® Reference Substance

Synonym(s):

2,6-Dihydroxy-3,7-dimethylpurine, 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione, 3,7-Dimethylxanthine

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About This Item

Empirical Formula (Hill Notation):
C7H8N4O2
CAS Number:
Molecular Weight:
180.16
NACRES:
NA.24
UNSPSC Code:
41116107
Beilstein/REAXYS Number:
16464
MDL number:
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grade

primary reference standard

product line

phyproof® Reference Substance

assay

≥98.0% (HPLC)

manufacturer/tradename

PhytoLab

mp

345-350 °C

application(s)

food and beverages

format

neat

SMILES string

[H]N1C(N(C)C2=C(N(C)C=N2)C1=O)=O

InChI

1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)

InChI key

YAPQBXQYLJRXSA-UHFFFAOYSA-N

General description

This substance is a primary reference substance with assigned absolute purity (considering chromatographic purity, water, residual solvents, inorganic impurities). The exact value can be found on the certificate. Produced by PhytoLab GmbH & Co. KG

Biochem/physiol Actions

Phosphosdiesterase inhibitor; weak adenosine receptor antagonist; diuretic; smooth muscle relaxant.

Legal Information

phyproof is a registered trademark of PhytoLab GmbH & Co. KG


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pictograms

Exclamation mark

signalword

Warning

hcodes

Hazard Classifications

Acute Tox. 4 Oral - Eye Irrit. 2

Storage Class

11 - Combustible Solids

wgk

WGK 1

flash_point_f

Not applicable

flash_point_c

Not applicable

Regulatory Information

涉药品监管产品

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