3,7-Dihydro-1-methyl-1H-purin-2,6-dion
1-Methylxanthine
Daten werden ergänzt – lade die Seite später neu, um den aktuellen Stand zu sehen
Grundinformationen
- CAS
6136-37-4- Standard-SMILES
Cn1c(=O)[nH]c2nc[nH]c2c1=O- InChIKey
MVOYJPOZRLFTCP-UHFFFAOYSA-N- Summenformel
- C6H6N4O2
- Durchschnittliche Molmasse
- 166,14 g/mol
- Monoisotopische Masse
- 166,04907545
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-1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione7EE8WCA32UDTXSID30210271RefChem: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-methylpurineMethylxanthine1-methyl-7H-xanthine1-Methyl-3,7-dihydro-1H-purine-2,6-dione
Datenbank-Bezeichner
- CAS
6136-37-4- PubChem CID
- 80220
- DTXSID
DTXSID30210271
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- -0,3
- Polarare Oberfläche (TPSA)
- 78,1 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 242
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
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)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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
- Speicherklasse
- 13 - Non Combustible Solids
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
Vorgelagerte Rohstoffe
Zugehörige Reaktionen
12
Notizen zur Verbindung
Wird geladen…