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Merck
CN

A005

Paraxanthine

≥98% (HPLC), solid

Synonym(s):

1,7-Dimethylxanthine, 1,7-Dimethyl-1H-purine-2,6-dione, 1,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione, 2,6-Dihydroxy-1,7-dimethylpurine, NSC 400018, Paraxanthine

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About This Item

Empirical Formula (Hill Notation):
C7H8N4O2
CAS Number:
611-59-6
Molecular Weight:
180.16
EC Number:
210-271-9
UNSPSC Code:
41106305
MDL number:
MFCD00005727
Beilstein/REAXYS Number:
197907

Key Documents

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InChI

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

InChI key

QUNWUDVFRNGTCO-UHFFFAOYSA-N

SMILES string

CN1C(=O)Nc2ncn(C)c2C1=O

assay

≥98% (HPLC)

form

solid

color

white

mp

294-296 °C (lit.)

solubility

ethanol: ~0.6 mg/mL, H2O: ~1 mg/mL, 0.1 M NaOH: ~2 mg/mL

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Biochem/physiol Actions

Adenosine receptor ligand; major metabolite of caffeine

pictograms

Exclamation mark
GHS07

signalword

Warning

hcodes

H302

Hazard Classifications

Acute Tox. 4 Oral

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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