7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one dihydrochloride

• ChemBase ID: 153546
• Molecular Formular: C21H25Cl3FN3O
• Molecular Mass: 460.8001032
• Monoisotopic Mass: 459.1047237
• SMILES: CCN(CC)CCN1c2ccc(cc2C(=NCC1=O)c1ccccc1F)Cl.Cl.Cl
• Canonical SMILES: CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC.Cl.Cl
• InChI: InChI=1S/C21H23ClFN3O.2ClH/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23;;/h5-10,13H,3-4,11-12,14H2,1-2H3;2*1H
• InChIKey: ZIIJJOPLRSCQNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one dihydrochloride
• IUPAC Traditional name: flurazepam dihydrochloride
• Synonyms: 7-Chloro-1-(diethylamino)ethyl-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2(1H)-one dihydrochloride; Flurazepam dihydrochloride; 7-氯-1-(二乙氨基)乙基-5-(2-氟苯基)-3H-1,4-苯并二氮杂-2(1H)-酮 二盐酸盐; 氟西泮 二盐酸盐

Database IDs

• CAS Number: 1172-18-5
• EC Number: 214-630-0
• MDL Number: MFCD00058189
• PubChem SID: 162247685; 24894741
• PubChem CID: 14434

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.91958946
• LogD (pH = 7.4): 2.6227317
• Log P: 3.9510489
• Molar Refractivity: 107.5446 cm^3
• Polarizability: 40.716187 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 2-hydroxypropyl-β-cyclodextrin: soluble6 mg/mL; 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: <6 mg/mL; H2O: slightly soluble; H2O: soluble
• Apperance: light yellow solid

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-33
• Safety Statements: 22-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H373
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Drug Control: USDEA Schedule IV; Home Office Schedule 4.1; psychotrope; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada; USDEA Schedule IV; regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Empirical Formula (Hill Notation): C21H23ClFN3O · 2HCl

DETAILS

Sigma Aldrich - F3883

Biochem/physiol Actions
Benzodiazepine anxiolytic; anticonvulsant; ligand for the GABAA receptor benzodiazepine modulatory site.

Sigma Aldrich - F103

Caution
Photosensitive
Biochem/physiol Actions
Benzodiazepine anxiolytic; anticonvulsant; ligand for the GABAA receptor benzodiazepine modulatory site.