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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Basic information

CAS: 59468-44-9
Standard SMILES: Cc1nc(C(=O)O)c2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIKey: WZNYKINYEPCGAZ-UHFFFAOYSA-N
Molecular formula: C19H13ClFN3O2
Average molar mass: 369.8 g/mol
Monoisotopic mass: 369.0680325

Names & identifiers

Preferred 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
English name: 8-chloro-6-(o-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
Molecular formula: C19H13ClFN3O2
Molecular weight: 369.78

Names & synonyms

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

Show more names

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

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 67.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 26
Formal charge: 0
Complexity: 589

Physicochemical properties

Boiling point: 590.7 · 590.7±60.0 °C(Predicted)
Density: 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
FDA UNII: 5 URY5OSB9 · P5URY5OSB9
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 3 items

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.

Hazard information

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

Safety data

wgk: WGK 3
Storage Class: 11 - Combustible Solids
REACH Registrations: Active

Chemistry & industry

Applications

Uses8-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.