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

• ChemBase ID: 170563
• Molecular Formular: C17H14ClFN2O2
• Molecular Mass: 332.7566632
• Monoisotopic Mass: 332.0727836
• SMILES: N1(C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CCO
• Canonical SMILES: OCCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F
• InChI: InChI=1S/C17H14ClFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)20-10-16(23)21(15)7-8-22/h1-6,9,22H,7-8,10H2
• InChIKey: FOCBRQQHNOKOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-chloro-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-3H-1,4-benzodiazepin-2-one
• Synonyms: 7-Chloro-5-(2-fluorophenyl)-1,3-dihydro-1-(2-hydroxyethyl)-2H-1,4-benzodiazepin-2-one Hydrochloride; 7-Chloro-1-(2-hydroxyethyl)-5-(2'-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one Hydrochloride; Ro 07-2750 Hydrochloride; N1-(2-Hydroxyethyl) Flurazepam Hydrochloride

Database IDs

• CAS Number: 19011-77-9
• PubChem SID: 164226473
• PubChem CID: 30401

CALCULATED PROPERTIES

• Acid pKa: 15.5596695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5285656
• LogD (pH = 7.4): 2.5286849
• Log P: 2.5286865
• Molar Refractivity: 86.3206 cm^3
• Polarizability: 32.49782 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H942140

A metabolite of Flurazepam. Controlled substance.

REFERENCES

• Hoelzle, C., et al.: Forensic Sci. Int., 176, 13 (2008)
• Miller, E., et al.: J. Anal. Toxicol., 32, 457 (2008)