Ethyl 8-bromo-5,6-dihydro-5-methyl-6-oxo-4H-imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylate
Grundinformationen
- CAS
78756-37-3- Standard-SMILES
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(Br)ccc1-2- InChIKey
NFMFVESVKLVYJR-UHFFFAOYSA-N- Summenformel
- C15H14BrN3O3
- Durchschnittliche Molmasse
- 364,19 g/mol
- Monoisotopische Masse
- 363,02185
Namen und Bezeichner
- Bevorzugter Name
- Ethyl 8-bromo-5,6-dihydro-5-methyl-6-oxo-4H-imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylate
- IUPAC
- ethyl 8-bromo-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
- Englischer Name
- Ethyl 8-bromo-5-methyl-6-oxo-5,6-dihydro-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylate
- Summenformel
- C15H14BrN3O3
- Molmasse
- 364.19
Namen und Synonyme
78756-37-3Ethyl 8-bromo-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylateEthyl 8-bromo-5,6-dihydro-5-methyl-6-oxo-4H-imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylateRefChem:344678Ethyl 8-bromo-5-methyl-6-oxo-5,6-dihydro-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylateMFCD12911997CHEMBL1332198-bromo-5,6-dihydro-5-methyl-6-oxo-4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl esterethyl 8-bromo-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid,8-bromo-5,6-dihydro-5-methyl-6-oxo-, ethyl ester8-Bromo-5-methyl-6-oxo-5,6-dihydro-4H-2,5,10b-triaza-benzo[e]azulene-3-carboxylic acid ethyl esterC15H14BrN3O3
Weitere Namen anzeigen
4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid, 8-bromo-5,6-dihydro-5-methyl-6-oxo-, ethyl esterEthyl 12-bromo-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0(2,6)]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,6
- Polarare Oberfläche (TPSA)
- 64,4 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 22
- Formalladung
- 0
- Komplexität
- 461
Physikochemische Eigenschaften
- Schmelzpunkt
- 192 · 192-193 °C
- Siedepunkt
- 567.3 · 567.3±50.0 °C(Predicted)
- Dichte
- 1.6 · 1.60±0.1 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 0.71 · 0.71±0.20(Predicted)
- Aggregatzustand
- powder or crystals
- InChI
- InChI=1S/C15H14BrN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3
- InChIKey
- NFMFVESVKLVYJR-UHFFFAOYSA-N
- SMILES
- N12C=NC(C(OCC)=O)=C1CN(C)C(=O)C1=CC(Br)=CC=C12
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): 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, P317, 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)
Sicherheitsdaten
- wgk
- WGK 3
- Speicherklasse
- 13 - Non Combustible Solids
Chemie und Industrie
Anwendungen
VerwendenThis product is Informer compound X2 of the Aryl Halide Chemistry Informer Library developed by chemists at Merck & Co., Inc., Kenilworth, NJ, U.S., which contains 18 drug-like molecules representative of those encountered in complex synthesis. By screening a new reaction against the Informer Library, chemists can directly compare and analyze a reactions′s successes and shortcomings among different methods and various research teams. It may also be used to faciliate deeper method development for performance or utlity.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Anbieter19 Anbieter
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
无锡捷化医药科技有限公司83588313 18800520310 · [email protected]
台州南峰药物研究所[email protected] 18616377689 · [email protected]
扬州瑞宏生物科技有限公司15380367604; 15380367604 · [email protected]
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