3,7-Dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-1H-purin-2,6-dion

Etofylline

HCID 1892CAS 519-37-9

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Grundinformationen

Standard-SMILES: Cn1c(=O)c2c(ncn2CCO)n(C)c1=O
InChIKey: NWPRCRWQMGIBOT-UHFFFAOYSA-N
Summenformel: C9H12N4O3
Durchschnittliche Molmasse: 224,22 g/mol
Monoisotopische Masse: 224,09094024

Überblick

7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione is an oxopurine.

Namen und Bezeichner

Bevorzugter Name: Etofylline
IUPAC: 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
Lokaler Name: 3,7-Dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-1H-purin-2,6-dion
Englischer Name: 7-(2-HYDROXYETHYL)THEOPHYLLINE
Summenformel: C9H12N4O3
Molmasse: 224.22

Namen und Synonyme

ETOFYLLINE519-37-97-(2-Hydroxyethyl)theophyllineAethophyllinumFrekaphyllinSoluphyllinePhyllocormin NOxyethyltheophyllineOxyphyllinEtofilinaEtofyllinumEtofillina

Weitere Namen anzeigen

EtofyllinEtofylline CRS7-(BETA-HYDROXYETHYL)THEOPHYLLINE7-(2-Hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dioneKT 200GCordalinNSC 113373

Hydroxyethyltheophylline3,7-Dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-1H-purine-2,6-dione7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dioneDTXSID5023031Doxophylline metabolite m4NSC-113373KT-200GL164909TBI

Datenbank-Bezeichner

CAS: 519-37-9
PubChem CID: 1892
DTXSID: DTXSID5023031
ChEMBL: CHEMBL699
ChEBI: CHEBI:94764
UNII: L164909TBI
EC Number: 208-269-8
Nikkaji: J6.593E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,2
Polarare Oberfläche (TPSA): 78,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 16
Formalladung: 0
Komplexität: 322

Experimentelle und physikochemische Eigenschaften

Solubility>33.6 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 163 °C · 163°C
Siedepunkt: 365.61 °C · 365.61°C (rough estimate)
Dichte: 1.3055 · 1.3055 (rough estimate)
Brechungsindex: 1.63 · 1.6300 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 2 O: · H2O: Solutions may be stored for several days at 4°C.soluble
Aggregatzustand: solid
pka: 14.48 · 14.48±0.10(Predicted)
Farbe: white
Wasserlöslichkeit: 2.991 g/L · 2.991g/L(temperature not stated)
Merck: 14 · 14,3878
InChI: 1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3
InChIKey: NWPRCRWQMGIBOT-UHFFFAOYSA-N
SMILES: CN1C(=O)N(C)c2ncn(CCO)c2C1=O
CAS Datenbank: 519 · 519-37-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 3 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Other Safety InformationIMAP assessments - 1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-: Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2939590000
RTECS-Nr.: XH5850000
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 36-36/37-26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological ClassificationAgents that cause an increase in the expansion of a bronchus or bronchial tubes.

Anwendungen

VerwendenAn inhibitor of 3’,5’-Cyclic Nucleotide Phosphodiesterase. Therapeutically, this compound has diuretic, muscle relaxant, bronchial dilation and CNS stimulant activities.