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Name	7-Methylxanthine	EINECS	N/A
CAS No.	552-62-5	Density	1.83g/cm³
PSA	83.54000	LogP	-1.05010
Solubility	Soluble in dimethyl sulfoxide. Insoluble in water.	Melting Point	≥300 °C
Formula	C6H6 N4 O2	Boiling Point	°Cat760mmHg
Molecular Weight	166.139	Flash Point	°C
Transport Information	N/A	Appearance	N/A
Safety	171027	Risk Codes	R26/27/28
Molecular Structure		Hazard Symbols	T+
Synonyms	Heteroxanthine(6CI,7CI,8CI); 7-Methylxanthine; NSC 7861	Article Data	24

7-Methylxanthine Synthetic route

: 1021187-27-8
2,6-dibenzyloxy-7-methylpurine

: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
With sodium hydroxide In dimethyl sulfoxide at 100℃; for 1.5h;	92%

: 1021187-29-0
2,6-dibenzylthio-7-methylpurine

: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
With sodium hydroxide In dimethyl sulfoxide at 100℃; for 1.5h;	90%

: 64995-73-9
3-benzyl-7-methyl-1H-purine-2,6(3H,7H)-dione

: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
With aluminium trichloride In toluene at 70℃; for 1h;	75%

: 40637-80-7
4-amino-5-cyano-1-methyl-1H-imidazole

: 51-79-6
urethane

: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
at 180℃;

: 2273-93-0
2,6-dichloro-7-methylpurine

: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
With hydrogenchloride at 120 - 125℃;
Multi-step reaction with 2 steps 1: 80 percent / methanol / 2 h / 100 °C 2: 18percent aq. HCl / 1.5 h / Heating View Scheme
With hydrogenchloride at 120 - 125℃;

: 97184-74-2
2,6-dimethoxy-7-methyl-purine

: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
With hydrogenchloride for 1.5h; Heating; Yield given;

: 7-methyl xanthosine

: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
With N-methyl nucleoside hydrolase; Tricine-NaOH buffer at 37℃; for 1h; enzymatic hydrolysis, effect of pH, temperature,metal ions and reagents on enzyme activity;

: 86180-29-2
7,9-dimethylxanthinium iodide

A: 83-67-0
theobromine /

B: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
at 230℃; for 0.75h; Title compound not separated from byproducts;

: 7,9-dimethylxanthinium hydrogensulfate

A: 83-67-0
theobromine /

B: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
at 250℃; for 0.25h; Title compound not separated from byproducts;

: 85982-53-2
7-methyl-2-hydroxy-6-methoxypurine

: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
With acid

7-Methylxanthine Chemical Properties

Molecular Structure of 7-Methylxanthine (CAS NO.552-62-5):

IUPAC Name: 7-Methyl-3H-purine-2,6-dione
Molecular Formula: C₆H₆N₄O₂
Molecular Weight: 166.14
CAS Registry Number 552-62-5
EINECS: 209-019-0
Melting Point: > 300 °C
pKa Dissociation Constant: 8.33
log P (octanol-water): -0.89
Index of Refraction: 1.827
Molar Refractivity: 39.73 cm³
Molar Volume: 90.6 cm³
Surface Tension: 82.8 dyne/cm
Density: 1.83 g/cm³
Water Solubility: 1.81E+04 mg/L at 25 °C
Henry's Law Constant: 7.95E-13 atm-m³/mole at 25 °C
Atmospheric OH Rate Constant 5.49E-11 cm³/molecule-sec at 25 °C
Product Categories: Pyridines, Pyrimidines, Purines and Pteredines
Canonical SMILES: CN1C=NC2=C1C(=O)NC(=O)N2
InChI: InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
InChIKey: PFWLFWPASULGAN-UHFFFAOYSA-N

7-Methylxanthine Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
frog	LDLo	unreported	10mg/kg (10mg/kg)	PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 43, Pg. 305, 1900.

7-Methylxanthine Safety Profile

Safety Information of 7-Methylxanthine (CAS NO.552-62-5):
Hazard Codes: Very T+
Risk Statements: 26/27/28
R26/27/28:Very toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 22-24/25
S22:Do not breathe dust.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
RTECS: ZD8925000
F: 10

7-Methylxanthine Specification

7-Methylxanthine (CAS NO.552-62-5), its Synonyms are 1H-Purine-2,6-dione, 3,7-dihydro-7-methyl- ; 7-Methylxanthin ; Heteroxanthin ; Xanthine, 7-methyl- ; 1H-Purine-2,6-dione, 3,7-dihydro-7-methyl- (9CI) ; 3,7-Dihydro-7-methyl-1H-purine-2,6-dione ; Heteroxanthine (8CI) .

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