7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 94265
• Molecular Formular: C15H10ClFN2O
• Molecular Mass: 288.7041032
• Monoisotopic Mass: 288.04656885
• SMILES: N1c2c(cc(cc2)Cl)C(=NCC1=O)c1c(cccc1)F
• Canonical SMILES: O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1F
• InChI: InChI=1S/C15H10ClFN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
• InChIKey: UVCOILFBWYKHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
• Synonyms: 5-(2-Fluorophenyl)-1,3-dihydro-7-chloro-2H-1,4-benzodiazepin-2-one; 7-Chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one; CM 7116; Desalkylflurazepam; Descarbethoxyloflazepate; N-Desalkyl-2-oxoquazepam; Norflurazepam; Norflutoprazepam; Ro 5-3367; Sch 17514; Norfludiazepam; nor-Flurazepam; Norfludiazepam; 5-(2-Fluorophenyl)-7-chloro-1,4-benzodiazepin-2-one; 脱烃基氟胺安定; 7-氯-5-(2-氟苯基)-1,3-二氢-3H-1,4-苯并二氮杂卓-2-酮

Database IDs

• CAS Number: 2886-65-9
• EC Number: 220-748-3
• MDL Number: MFCD00083443
• PubChem SID: 162080920; 24897352
• PubChem CID: 4540

CALCULATED PROPERTIES

• Acid pKa: 12.288032
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3546355
• LogD (pH = 7.4): 3.354716
• Log P: 3.3547225
• Molar Refractivity: 76.9124 cm^3
• Polarizability: 28.176514 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Light Yellow Solid
• Melting Point: 204-206°C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer
• RTECS: DF2370100
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Drug Control: USDEA Schedule IV; Home Office Schedule 4.1; psychotrope; regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Purity: ≥98%
• Grade: analytical standard, for drug analysis

DETAILS

Sigma Aldrich - N2144

Biochem/physiol Actions
氟胺安定的主要人体代谢物
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. N2144.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - F595240

The major human metabolite of Flurazepam. Controlled substance.

REFERENCES

• Ochs, H.R., et al.: Pharmacology, 36, 166 (1988)
• Capello, S., et al.: Drug Metab. Dispos., 18, 190 (1988)