5-(2-chlorophenyl)-3-hydroxy-7-nitro-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 170166
• Molecular Formular: C15H10ClN3O4
• Molecular Mass: 331.7106
• Monoisotopic Mass: 331.0359835
• SMILES: c1cccc(c1C1=NC(C(=O)Nc2c1cc(cc2)[N+](=O)[O-])O)Cl
• Canonical SMILES: OC1N=C(c2c(NC1=O)ccc(c2)[N+](=O)[O-])c1ccccc1Cl
• InChI: InChI=1S/C15H10ClN3O4/c16-11-4-2-1-3-9(11)13-10-7-8(19(22)23)5-6-12(10)17-14(20)15(21)18-13/h1-7,15,21H,(H,17,20)
• InChIKey: PXYFSCYZVIJNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-3-hydroxy-7-nitro-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 5-(2-chlorophenyl)-3-hydroxy-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
• Synonyms: 5-(2-Chlorophenyl)-1,3-dihydro-3-hydroxy-7-nitro-2H-1,4-benzodiazepin-2-one; 3-Hydroxy Clonazepam

Database IDs

• CAS Number: 41993-28-6
• PubChem SID: 164226076
• PubChem CID: 148438

CALCULATED PROPERTIES

• Acid pKa: 10.531564
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.863261
• LogD (pH = 7.4): 2.8629494
• Log P: 2.863265
• Molar Refractivity: 85.2191 cm^3
• Polarizability: 31.086851 Å^3
• Polar Surface Area: 107.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H825110

3-Hydroxy Clonazepam is a metabolite of Clonazepam (C587080).

REFERENCES

• Elmer, G.W., et al.: Xenobiotica, 14, 829 (1984)