CAS 57109-90-7|dipotassium 7-chloro-2-hydroxy-2-oxido-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate|7-氯-2,3-二氢-2,2-二羟基-5-苯基-1H-1,4-苯二氮卓-3-羧酸|Clorazepate dipotassium salt|氯拉卓...

Molecular Formula

C₁₆H₁₁ClK₂N₂O₄

Molecular Mass

408.91914

Exact Mass

407.96814788

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

Canonic Smiles

[O-]C(=O)C1N=C(c2ccccc2)c2c(NC1([O-])O)ccc(c2)Cl.[K+].[K+]

Isomeric Smiles

c1ccc(cc1)C1=NC(C(Nc2c1cc(cc2)Cl)(O)[O-])C(=O)[O-].[K+].[K+]

JChem

Acid pKa

1.6373594

H Acceptors

H Donor

LogD (pH = 5.5)

0.23635449

LogD (pH = 7.4)

-0.8260317

Log P

0.4274783

Molar Refractivity

107.2139

Polarizability

31.689503

Polar Surface Area

107.81

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

IUPAC Traditional name

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

Synonyms

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Clorazepate dipotassium salt

IUPAC name

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

PubChem SID

PubChem CID

CAS Number

MDL Number

Drug Control

USDEA Schedule IV; Home Office Schedule 4.1; psychotrope; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

European Hazard Symbols

Harmful (Xn)

GHS Pictograms

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Safety Statements

22-36/37/39

GHS Precautionary statements

P281

GHS Hazard statements

H302-H361

German water hazard class

GHS Signal Word

Warning

RTECS

DE8750000

Risk Statements

63-22

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Sigma Aldrich

C1402

Biochem/physiol Actions
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No Data Available

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Commercial Catalog

Academic Data

IUPAC Traditional name

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

Synonyms

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Clorazepate dipotassium salt

IUPAC name

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

PubChem SID

PubChem CID

CAS Number

MDL Number

C1402

Biochem/physiol Actions
抗焦虑药

No Data Available

Click here to submit data

Safety Information

Molecule

ID:131222