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93784

Caffeine

Name: Caffeine
Brand: SIAL

EP, Manufactured under appropriate GMP controls for pharma or biopharmaceutical production

Synonym(s):

1,3,7-Trimethylxanthine

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About This Item

Linear Formula:

CH₃(CH₃)C₆H₄N₄O₂

CAS Number:

58-08-2

Molecular Weight:

194.19

EC Number:

200-362-1

UNSPSC Code:

12352200

MDL number:

MFCD00005758

Beilstein/REAXYS Number:

17705

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Properties

agency

Quality Segment

500

assay

98.5-101.5% (dried substance, T)

form

crystalline, powder

impurities

≤0.1% related substances (HPLC) total impurities, ≤0.1% sulfated ash, ≤0.10% related substances (HPLC) unspecified impurities, ≤20 ppm heavy metals, ≤500 ppm sulfates

loss

≤0.5% loss on drying

mp

234-236.5 °C (lit.), 234-239 °C

solubility

H₂O: soluble 18.7 g/L at 16 °C

suitability

clear, colorless for appearance of solution, corresponds for acidity, corresponds for identity (IR), corresponds for identity E (loss on drying)

SMILES string

CN1C(=O)N(C)c2ncn(C)c2C1=O

InChI

1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

InChI key

RYYVLZVUVIJVGH-UHFFFAOYSA-N

Gene Information

human ... ADORA1(134), ADORA2A(135), ADORA2B(136), ADORA3(140)

Description

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pictograms

GHS07

signalword

Warning

hcodes

H302

pcodes

P301 + P312 + P330

Hazard Classifications

Acute Tox. 4 Oral

Storage Class

13 - Non Combustible Solids

wgk

WGK 1

flash_point_f

Not applicable

flash_point_c