7-Methylxanthine supplier | CasNO.552-62-5

Name
7-METHYLXANTHINE
EINECS
CAS No. 552-62-5
Article Data24
CAS DataBase
Density 1.83g/cm³
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
Appearance
Safety 171027
Risk Codes R26/27/28
Molecular Structure
Hazard Symbols T+
Synonyms Heteroxanthine(6CI,7CI,8CI); 7-Methylxanthine; NSC 7861
PSA 83.54000
LogP -1.05010

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

: 97184-78-6
2-methoxy-6-ethoxy-7-methylpurine

: 552-62-5
7-methylxanthine

Conditions

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

7-methyl-2-chloro-6-ethoxy-purine: 7-methyl-2-chloro-6-ethoxy-purine

: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
With hydrogenchloride at 100℃;

7-methyl-2-chloro-adenine: 7-methyl-2-chloro-adenine

: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
With hydrogenchloride at 120 - 125℃;

7-methyl-2-chloro-hypoxanthine: 7-methyl-2-chloro-hypoxanthine

: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
With hydrogenchloride at 120 - 125℃;

7-methyl-guanine: 7-methyl-guanine

: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
With cis-nitrous acid

8-chloro-heteroxanthine: 8-chloro-heteroxanthine

: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
With phosphonium iodide; hydrogen iodide

: 105-58-8
Diethyl carbonate

1-methyl-4-amino-imidazole-carboxylic acid-(5)-amide: 1-methyl-4-amino-imidazole-carboxylic acid-(5)-amide

: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
at 160 - 170℃;

: 72816-88-7
6-amino-1-benzyl-5-(methylamino)uracil

: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 91 percent / 12 h / Heating 2: 75 percent / AlCl3 / toluene / 1 h / 70 °C View Scheme

: 97202-78-3
2-chloro-6-ethoxy-7-methylpurine

: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 77 percent / methanol / 2 h / 120 °C 2: 18percent aq. HCl / 1.5 h / Heating View Scheme

: 5440-17-5
6-chloro-7-methyl-7H-purine

: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: methanol 2: 49 percent / 30 percent H2O2 / trifluoroacetic acid / 288 h / Ambient temperature 3: 56 percent / methanol / Irradiation 4: acid View Scheme

: 38917-24-7
6-methoxy-7-methyl-7H-purine

: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 49 percent / 30 percent H2O2 / trifluoroacetic acid / 288 h / Ambient temperature 2: 56 percent / methanol / Irradiation 3: acid View Scheme

: 85982-51-0
6-methoxy-7-methylpurine 3-oxide

: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 56 percent / methanol / Irradiation 2: acid View Scheme

: 83-67-0
theobromine /

: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: phosphorus oxychloride / 140 °C 2: hydrochloric acid / 120 - 125 °C View Scheme

: 7-methylguanine hydrochloride

: 552-62-5
7-methylxanthine

Conditions

Conditions	Yield
With acetic acid; sodium nitrite

: 552-62-5
7-methylxanthine

: 76513-69-4
(2-trimethylethylsilylethoxy)methyl chloride

: 246264-71-1
7-methyl-3-(2-trimethylsilyl)ethoxymethylxanthine

Conditions

Conditions	Yield
	69%

: 552-62-5
7-methylxanthine

: 628-76-2
1,5-dichloropentane

: 125663-73-2
1,3-Bis(ω-chloropentyl)-7-methyl-xanthine

Conditions

Conditions	Yield
With sodium hydroxide In N,N-dimethyl-formamide at 85 - 105℃;	68%

: 552-62-5
7-methylxanthine

: 7-methyl-8 nitroxanthine

Conditions

Conditions	Yield
With nitronium tetrafluoborate; acetic acid at 120℃; for 1h;	38%

: 4437-18-7
2-bromomethylfuran

aqueous sodium chloride: aqueous sodium chloride

: 552-62-5
7-methylxanthine

: 301328-85-8
3-(furan-2-ylmethyl)-7-methylxanthine

Conditions

Conditions	Yield
With sodium sulfate In water; dimethyl sulfoxide; ethyl acetate	14%
With sodium sulfate In water; dimethyl sulfoxide; ethyl acetate

...Expand

: 556-56-9
allyl iodid

: 552-62-5
7-methylxanthine

: 64995-72-8
3-allyl-7-methyl-3,7-dihydro-purine-2,6-dione

Conditions

Conditions	Yield
With potassium hydroxide

: 552-62-5
7-methylxanthine

: 38695-88-4
7-methyl-2-oxo-6-thioxo-1,2,3,6-tetrahydropurine

Conditions

Conditions	Yield
With pyridine; tetraphosphorus decasulfide
With pyridine; tetraphosphorus decasulfide for 8h; Heating;

: 552-62-5
7-methylxanthine

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

Conditions

Conditions	Yield
With phosphorus pentachloride; trichlorophosphate

: 50-00-0
formaldehyd

: 552-62-5
7-methylxanthine

: 1,3-Bis-hydroxymethyl-7-methyl-3,7-dihydro-purine-2,6-dione

Conditions

Conditions	Yield
With triethylamine In water Ambient temperature;

: 552-62-5
7-methylxanthine

: 7-Methyl-3,7-dihydro-purine-2,6-dione

Conditions

Conditions	Yield
With azide radical In water at 25℃; Rate constant; various pH;

: 552-62-5
7-methylxanthine

: 74-88-4
methyl iodide

aqueous alcoholic KOH-solution: aqueous alcoholic KOH-solution

: 58-08-2
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

...Expand

: 552-62-5
7-methylxanthine

: 7664-93-9
sulfuric acid

potassium permanganate: potassium permanganate

A: 7664-41-7
ammonia

B: 74-89-5
methylamine

...Expand

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) .

Product Name

7-METHYLXANTHINE

Synthetic route

7-Methylxanthine Chemical Properties

7-Methylxanthine Toxicity Data With Reference

7-Methylxanthine Safety Profile

7-Methylxanthine Specification

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