8-bromo-3-methyl-3,7-dihydro-1H-purine-2,6-dione

HCID 1548797

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Grundinformationen

CAS: 93703-24-3
Standard-SMILES: Cn1c(=O)[nH]c(=O)c2[nH]c(Br)nc21
InChIKey: QTEQVEJOXGBDGI-UHFFFAOYSA-N
Summenformel: C6H5BrN4O2
Durchschnittliche Molmasse: 245,03 g/mol
Monoisotopische Masse: 243,95959

Namen und Bezeichner

Bevorzugter Name: 8-bromo-3-methyl-3,7-dihydro-1H-purine-2,6-dione
IUPAC: 8-bromo-3-methyl-7H-purine-2,6-dione
Englischer Name: 8-Bromo-3-methyl-xanthine
Summenformel: C6H5BrN4O2
Molmasse: 245.03

Namen und Synonyme

8-bromo-3-methyl-3,7-dihydro-1H-purine-2,6-dioneRefChem:547747819-117-093703-24-38-Bromo-3-methyl-1H-purine-2,6(3H,7H)-dione8-BROMO-3-METHYL-XANTHINE8-bromo-3-methylxanthine8-bromo-3-methyl-7H-purine-2,6-dione8-bromo-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione3-methyl-8-bromoxanthineMFCD004625288-Bromo-3-methyl-3,7-dihydropurine-2,6-dione

Weitere Namen anzeigen

Linaint-F8-Bromo-3-methyLLinagliptin Impurity 973-Bromo-3-methylxanthine8-Bromo 2-methyl xanthine-1H-purine-2,6(3H,7H)-dioneLinagliptin 8-Bromo Impurity

C6H5BrN4O28-BROMO-3,9-DIHYDRO-3-METHYL-1H-PURINE-2,6-DIONELinagliptin Impurity 758-BROMO-3-METHYL-3,7-DIHYDRO-PURINE-2,6-DIONE8-bromo-3-methyl-1H-purine-2,6(3H,9H)-dioneF0373-00011H-Purine-2,6-dione, 8-bromo-3,7-dihydro-3-methyl-3-Methyl-8-bromoxanthine; 8-Bromo-3-methyl-3,7-dihydropurine-2,6-dione; 8-Bromo-3-methylxanthine; Linagliptin 8-Bromo Impurity

Datenbank-Bezeichner

CAS: 93703-24-3
PubChem CID: 1548797
DTXSID: DTXSID50364285
UNII: EFS66989G3
EC Number: 819-117-0
Nikkaji: J3.359.719C、J3.804.104E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 78,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 271

Physikochemische Eigenschaften

Schmelzpunkt: 300 °C · 300°C(lit.)
Dichte: 1.974 · 1.974
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Löslichkeit: DMF (Slightly), DMSO (Slightly)
Aggregatzustand: powder to crystal
pka: 7.65 · 7.65±0.20(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C6H5BrN4O2/c1-11-3-2(8-5(7)9-3)4(12)10-6(11)13/h1H3,(H,8,9)(H,10,12,13)
InChIKey: QTEQVEJOXGBDGI-UHFFFAOYSA-N
SMILES: N1C2=C(N(C)C(=O)NC2=O)NC=1Br

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 3 reports by companies.；There is 1 notification provided by 1 of 3 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.