dipotassium 7-chloro-2-hydroxy-2-oxido-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate

• ChemBase ID: 131222
• Molecular Formular: C16H11ClK2N2O4
• Molecular Mass: 408.91914
• Monoisotopic Mass: 407.96814788
• SMILES: c1ccc(cc1)C1=NC(C(Nc2c1cc(cc2)Cl)(O)[O-])C(=O)[O-].[K+].[K+]
• Canonical SMILES: [O-]C(=O)C1N=C(c2ccccc2)c2c(NC1([O-])O)ccc(c2)Cl.[K+].[K+]
• InChI: InChI=1S/C16H12ClN2O4.2K/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-14(15(20)21)16(22,23)19-12;;/h1-8,14,19,22H,(H,20,21);;/q-1;2*+1/p-1
• InChIKey: UDKOZNXRMDPDLY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium 7-chloro-2-hydroxy-2-oxido-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate
• IUPAC Traditional name: dipotassium 7-chloro-2-hydroxy-2-oxido-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate
• Synonyms: Clorazepate dipotassium salt; 7-氯-2,3-二氢-2,2-二羟基-5-苯基-1H-1,4-苯二氮卓-3-羧酸; 氯拉卓酸 二钾盐

Database IDs

• CAS Number: 57109-90-7
• EC Number: 260-565-6
• MDL Number: MFCD00063405
• PubChem SID: 162225500
• PubChem CID: 13534449

CALCULATED PROPERTIES

• Acid pKa: 1.6373594
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.23635449
• LogD (pH = 7.4): -0.8260317
• Log P: 0.4274783
• Molar Refractivity: 107.2139 cm^3
• Polarizability: 31.689503 Å^3
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DE8750000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-22
• Safety Statements: 22-36/37/39
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H361
• GHS Precautionary statements: P281
• Drug Control: USDEA Schedule IV; Home Office Schedule 4.1; psychotrope; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

DETAILS

Sigma Aldrich - C1402

Biochem/physiol Actions
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