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438-41-5 molecular structure
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7-chloro-2-(methylamino)-5-phenyl-3H-1,4-benzodiazepin-4-ium-4-olate hydrochloride

ChemBase ID: 131177
Molecular Formular: C16H15Cl2N3O
Molecular Mass: 336.2158
Monoisotopic Mass: 335.05921748
SMILES and InChIs

SMILES:
CNC1=Nc2ccc(cc2C(=[N+](C1)[O-])c1ccccc1)Cl.Cl
Canonical SMILES:
CNC1=Nc2ccc(cc2C(=[N+](C1)[O-])c1ccccc1)Cl.Cl
InChI:
InChI=1S/C16H14ClN3O.ClH/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15;/h2-9H,10H2,1H3,(H,18,19);1H
InChIKey:
DMLFJMQTNDSRFU-UHFFFAOYSA-N

Cite this record

CBID:131177 http://www.chembase.cn/molecule-131177.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chloro-2-(methylamino)-5-phenyl-3H-1,4-benzodiazepin-4-ium-4-olate hydrochloride
IUPAC Traditional name
librium hydrochloride
Synonyms
7-Chloro-2-(methylamino)-5-phenyl-3H-1,4-benzodiazepine 4-oxide hydrochloride
Chlordiazepoxide hydrochloride
CAS Number
438-41-5
EC Number
207-117-8
MDL Number
MFCD00069223
PubChem SID
162225455
24892497
PubChem CID
9916

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C2517 external link Add to cart Please log in.
Data Source Data ID
PubChem 9916 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.524357  H Acceptors
H Donor LogD (pH = 5.5) 2.132898 
LogD (pH = 7.4) 3.0075474  Log P 3.050551 
Molar Refractivity 87.3403 cm3 Polarizability 31.523344 Å3
Polar Surface Area 53.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
RTECS
DE9450000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
63-22-62-68 expand Show data source
Safety Statements
22-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H361 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C2517 external link
Biochem/physiol Actions
Anxiolytic; ligand for the GABAA receptor benzodiazepine modulatory site.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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