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3-Methylxanthine

3-Methylxanthine / CAS : 1076-22-8

Appearance white to cream solid UN 0
HS 29420000 DG Class 0
Synonyms 3-Methyl Xanthine; 3-Methyl-7H-Xanthine; 3-Methyl-2,3,6,9-Tetrahydro-1H-Purine-2,6-Dione; 3,7-Dihydro-3-Methyl-1H-Purine-6-Dione; 1H-Purine-2,6-Dione,3,9-Dihydro-3-Methyl-; 3-Methyl-7H-Purine-2,6-Dione; 3,7-Dihydro-3-Methyl-1H-Purine-2,6-Dione; 3-Methyl-1H-Purine-2,6(3H,7H)-Dione; 3-MX; Theophylline-Ethylenediamine Impurity 2; Theophylline-Ethylenediamine Ep Impurity B; Akos Ncg-0058; 2,6-Dihydroxy-3-Methylpurine; 3-Methylxanthine Xanthine Derivative; 3-Methylxanthine Crystalline
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Properties

Summary

Formula
C6H6N4O2
Molecular Mass
166.13700
Exact Mass
166.04900
PSA
83.54000
Logp
-1.05010
IUPAC
3-methyl-7H-purine-2,6-dione
SMILES
CN1C2=C(C(=O)NC1=O)NC=N2

Attribute classification

Matter Classification
organic
Category
API & Intermediate > Pharmaceutical Intermediates
API & Intermediate > Other Chemical Drugs

Chemical and Physical Properties

Melting Point
>300 °C(lit.)
Density
1.539 g/cm3
Boiling Point
294.33°C (rough estimate)
Flash Point
148.8ºC
Appearance
white to cream solid

Export information

HS Code
29420000
Export Rebate
13%
UN No.
0
DG-Class
0
Risk Code
22-26/27/28
Safety Label
Xn,T+

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