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58-25-3 molecular structure
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7-chloro-2-(methylamino)-5-phenyl-3H-1,4-benzodiazepin-4-ium-4-olate

ChemBase ID: 121645
Molecular Formular: C16H14ClN3O
Molecular Mass: 299.75486
Monoisotopic Mass: 299.08253976
SMILES and InChIs

SMILES:
[N+]1(=C(c2c(N=C(C1)NC)ccc(c2)Cl)c1ccccc1)[O-]
Canonical SMILES:
CNC1=Nc2ccc(cc2C(=[N+](C1)[O-])c1ccccc1)Cl
InChI:
InChI=1S/C16H14ClN3O/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)
InChIKey:
ANTSCNMPPGJYLG-UHFFFAOYSA-N

Cite this record

CBID:121645 http://www.chembase.cn/molecule-121645.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
IUPAC Traditional name
librium
7-chloro-2-(methylamino)-5-phenyl-3H-1,4-benzodiazepin-4-ium-4-olate
Synonyms
7-chloro-2-(methylamino)-5-phenyl-3H-benzo[e][1,4]diazepine 4-oxide
7-Chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2amine-4-oxide
Azepoxide-d5
Clopoxide
Helogaphen
Libritabs
Multum
Risolid
Chlordiazepoxide
Alpoxid
Klopoxid
Librium
Librocol
Librelease
Limbitrol
Menrium
Novo-Poxide
Poxidium
Defobin
Elenium
Chlordiazepoxide
CAS Number
58-25-3
PubChem SID
162215998
PubChem CID
2712

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2712 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

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
230-232°C expand Show data source
Storage Condition
Controlled Substance, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Mechanism of Action
Benzodiazepine receptor agonist expand Show data source
Gabaminergic expand Show data source
Certificate of Analysis
Download expand Show data source
Application(s)
Psychosedative expand Show data source
Sedative expand Show data source
Tranquilliser expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C327050 external link
Controlled substance (depressant). Anxiolytic. Prototype of the benzodiazepine anxiolytics.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • MacDonald, A., et al.: Anal. Profiles Drug Subs., 1, 15 (1972)
  • • Greenblatt, D.J., et al.: Clin. Pharmacokinet., 3, 381 (1972)
  • • Sternbach, L.H. et al., J.O.C., 1961, 26, 1111, (synth)
  • • U.K. Pat., 1967, 1 074 217; CA, 67, 90838, (deriv)
  • • Fales, H.M. et al., Arch. Mass Spectral Data, 1971, 2, 682, (ms)
  • • MacDonald, A. et al., Anal. Profiles Drug Subst., 1972, 1, 15; 39, (rev)
  • • Mattson, R.H., Antiepileptic Drugs, Raven Press, N.Y., 1972, 497, (rev, pharmacol)
  • • Nedenskov, P. et al., Acta Chem. Scand., Ser. B, 1977, 31, 701, (synth)
  • • Van der Kleijn, E. et al., Psychopharmacology (N.Y.), 1977, 2, 997, (rev, pharmacol)
  • • Greenblatt, D.J. et al., Clin. Pharmacokinet., 1978, 3, 381, (rev)
  • • Bertolasi, V. et al., Acta Cryst. B, 1982, 38, 1768, (cryst struct)
  • • Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 3870, (synonyms)
  • • Benzodiazepines, Current Concepts, Biological, Clinical and Social Perspectives, (ed., Hindmarch, I., et al), J. Wiley, 1990, (book)
  • • Benzodiazepine Dependence, (eds., Hallstrm, C.), Oxford University Press, 1993
  • • Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 570
  • • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, LFK000; MDQ250
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PATENTS

PATENTS

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INTERNET

INTERNET

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