CAS 59468-44-9 8-chloro-6-(o-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid (HCID 101062)

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Grundinformationen

CAS: 59468-44-9
Standard-SMILES: Cc1nc(C(=O)O)c2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIKey: WZNYKINYEPCGAZ-UHFFFAOYSA-N
Summenformel: C19H13ClFN3O2
Durchschnittliche Molmasse: 369,8 g/mol
Monoisotopische Masse: 369,0680325

Namen und Bezeichner

Bevorzugter Name: 8-chloro-6-(o-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
IUPAC: 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
Lokaler Name: 8-Chlor-6-(o-fluorphenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-carbonsure
Englischer Name: 8-chloro-6-(o-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
Summenformel: C19H13ClFN3O2
Molmasse: 369.78

Namen und Synonyme

59468-44-98-chloro-6-(2-fluorophenyl)-1-methyl-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid8-chloro-6-(o-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid8-Chloro-6-(o-fluorophenyl)-1-methyl-4H-imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylic acidP5URY5OSB9EINECS 261-777-1DTXSID90208174MIDAZOLAM IMPURITY C [EP IMPURITY]4H-IMIDAZO(1,5-A)(1,4)BENZODIAZEPINE-3-CARBOXYLIC ACID, 8-CHLORO-6-(2-FLUOROPHENYL)-1-METHYL-MIDAZOLAM IMPURITY C (EP IMPURITY)8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylic acidRefChem:547957

Weitere Namen anzeigen

Midazolam Impurity 3(Midazolam EP Impurity C)8-CHLOOR-6-(2-FLUORFENYL)-1-METHYL-4H-IMIDAZO[1,5-A][1,4]BENZODIAZEPINE-3-CARBONZUUR8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-carboxylic acid8-Chloro-6-(2-fluorophenyl)-1-methy-4H-imidazol [1,5-a][1,4]benzodiazepine-3-Carboxylic acid

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,8
Polarare Oberfläche (TPSA): 67,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 26
Formalladung: 0
Komplexität: 589

Physikochemische Eigenschaften

Siedepunkt: 590.7 · 590.7±60.0 °C(Predicted)
Dichte: 1.47 · 1.47±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 6.11 · 6.11±0.40(Predicted)
Major Application: pharmaceutical (small molecule)
InChI: InChI=1S/C19H13ClFN3O2/c1-10-23-18(19(25)26)16-9-22-17(12-4-2-3-5-14(12)21)13-8-11(20)6-7-15(13)24(10)16/h2-8H,9H2,1H3,(H,25,26)
InChIKey: WZNYKINYEPCGAZ-UHFFFAOYSA-N
SMILES: N12C(C)=NC(C(O)=O)=C1CN=C(C1=CC=CC=C1F)C1=CC(Cl)=CC=C12

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 100% (4 of 4) of all reports.

Not Classified

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory InformationREACH registered substance: 8-chloro-6-(o-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid (EC: 261-777-1)

Hazard Classes and CategoriesNot Classified

Sicherheitsdaten

wgk: WGK 3
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic Acid is an imidazodiaepine derivative and an impurity of Midazolam (M343000), an anesthetic, anticonvulsant, seda tive and hypotic agent.