3,7-Dihydro-1-methyl-1H-purin-2,6-dion

1-Methylxanthine

HCID 80220CAS 6136-37-4
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Grundinformationen

Standard-SMILES
Cn1c(=O)[nH]c2nc[nH]c2c1=O
InChIKey
MVOYJPOZRLFTCP-UHFFFAOYSA-N
Summenformel
C6H6N4O2
Durchschnittliche Molmasse
166,14 g/mol
Monoisotopische Masse
166,04907543

Überblick

1-methyl-7H-xanthine is a 1-methylxanthine tautomer where the imidazole proton is located at the 7-position. It has a role as a mouse metabolite. It is functionally related to a 7H-xanthine.

Namen und Bezeichner

Bevorzugter Name
1-Methylxanthine
IUPAC
1-methyl-3,7-dihydropurine-2,6-dione
Lokaler Name
3,7-Dihydro-1-methyl-1H-purin-2,6-dion
Englischer Name
1-METHYLXANTHINE
Summenformel
C6H6N4O2
Molmasse
166.14

Namen und Synonyme

1-Methylxanthine6136-37-4Xanthine, 1-methyl-1-methyl-3,7-dihydropurine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-7EE8WCA32U1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneDTXSID30210271RefChem:907715CHEBI:68443DTXCID30132762228-108-5
Weitere Namen anzeigen
METHYLXANTHINES1-methyl-xanthin1-Methyl Xanthine 11-Methylxanthine>1-methyl-7H-xanthine1-Methylxanthine ,98%
1-Methyl-1H-purine-2,6(3H,7H)-dione1-Methyl-3,7-dihydro-purine-2,6-dione1-methyl xanthineTheophylline Impurity 22,6-Dihydroxy-1-methylpurineMFCD000055611-Methyl-3,7-dihydro-1H-purine-2,6-dione1-methyl-7H-xanthine

Datenbank-Bezeichner

CAS
6136-37-4
PubChem CID
80220
DTXSID
DTXSID30210271
ChEMBL
CHEMBL1250
ChEBI
CHEBI:68444
UNII
7EE8WCA32U
EC Number
228-108-5
Nikkaji
J2.241A、J492.512B

Eigenschaften

Berechnete Struktureigenschaften

XLogP
-0,3
Polarare Oberfläche (TPSA)
78,1 Ų
H-Brücken-Donoren
2
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
0
Schwere Atome
12

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Purines
DrugsPharmaceuticals -> Metabolite of Caffeine, Theophylline
LogP-0.27
Solubility>24.9 [ug/mL] (The mean of the results at pH 7.4)
Physical Description · 2 Einträge

Light yellow powder; [Aldrich MSDS]

Solid

Collision Cross Section124.23 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

Physikochemische Eigenschaften

Schmelzpunkt
300 °C · ≥300 °C
Dichte
1.539 · 1.539±0.06 g/cm3(Predicted)
storage temp.
Sealed in dry,Room Temperature
Löslichkeit
Aqueous Base (Slightly), DMSO (Slightly)
Aggregatzustand
Solid
pka
1 · pK1:7.70;pK2:12.0 (25°C)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryMay cause irritation; Targets nerves, heart, and kidney; [Aldrich MSDS] See 1,7-Dimethylxanthine. See Caffeine which is 1,3,7-Trimethylxanthine.
Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Sicherheitsdaten

wgk
3
hs_code
29335990
RTECS-Nr.
ZD8575000
risk_code
26/27/28
hazard_code
T+
safety_code
22-24/25

Chemie und Industrie

Pharmakologische Informationen

Metabolism/Metabolites1-Methylxanthine is a known human metabolite of paraxanthine and theophylline.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Metabolite PathwaysCaffeine Metabolism

Verwendung und Herstellung

UsesCaffeine metabolite found in urine; [ChemIDplus]

Anwendungen

VerwendenA metabolite of Theophylline.

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A 1-methylxanthine tautomer where the imidazole proton is located at the 7-position.

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