dipotassium 7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate oxidanide

• ChemBase ID: 164060
• Molecular Formular: C16H11ClK2N2O4
• Molecular Mass: 408.91914
• Monoisotopic Mass: 407.96814788
• SMILES: N1C(=O)C(N=C(c2c1ccc(c2)Cl)c1ccccc1)C(=O)[O-].[K+].[K+].[OH-]
• Canonical SMILES: [O-]C(=O)C1N=C(c2ccccc2)c2c(NC1=O)ccc(c2)Cl.[OH-].[K+].[K+]
• InChI: InChI=1S/C16H11ClN2O3.2K.H2O/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;;;/h1-8,14H,(H,18,20)(H,21,22);;;1H2/q;2*+1;/p-2
• InChIKey: QCHSEDTUUKDTIG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium 7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate oxidanide
• IUPAC Traditional name: dipotassium clorazepic acid anion oxidanide
• Synonyms: 2,5-Dichloro-3,6-dihydroxy-2,5-Cyclohexadiene-1,4-dione; 2,5-Dichloro-3,6-dihydroxy-p-benzoquinone; 2,5-Dihydroxy-3,6-dichloro-1,4-benzoquinone; NSC 6108; NSC 97383; Chloranilic Acid; Tencilan; Transene; Tranxene; Tranxilen; Tranxilene; Tranxilium; Clorazepic Acid Dipotasium Salt; 7-Chloro-2,3-dihydro-2-oxo-5-phenyl-1H-1,4-Benzodiazepine-3-carboxylic Acid Potassium Salt compd. with Potassium Hydroxide; AB 35616; Abbott 35616; Belseren; Bipotassium Chlorazepate; Chlorazepate Dipotassic; Chlorazepate Dipotassium; Clorazepate Dipotassium; TR 19119

Database IDs

• CAS Number: 57109-90-7; 87-88-7
• PubChem SID: 162258195
• PubChem CID: 167305

CALCULATED PROPERTIES

• Acid pKa: 3.3205173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0428067
• LogD (pH = 7.4): -0.21537913
• Log P: 3.2063386
• Molar Refractivity: 93.5132 cm^3
• Polarizability: 30.76815 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Dark Orange to Red Solid; Pale Yellow Solid
• Melting Point: >300°C; 228-235°C

Safety Information

• Storage Condition: Amber Vial, Refrigerator; Controlled Substance, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C325250

A benzoquinone derivative that inhibits camel lens ξ-crystallin/NADPH: quinone oxidoreductase activity. Potential antibacterial activities against methicillin-resistant Staphylococcus aureus.

Toronto Research Chemicals - C587365

Anxiolytic. Controlled substance (depressant).

REFERENCES

• Abdulaziz, A.A. et al.: Biochem. Mol. Bio. Int., 41, 415 (1997)
• Liu, M. et al.: Dokkyo J. Med. Sci., 23, 85 (1997)
• Cone, E., et al.: J. Pharm. Sci., 73, 243 (1984)
• Maurer, H., et al.: J. Anal. Toxicol., 25, 237 (1984)
• Beyer, J., et al.: Ther. Drug Monit., 27, 151 (1984)