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963-39-3 molecular structure
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7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-4-ium-4-olate

ChemBase ID: 130335
Molecular Formular: C15H11ClN2O2
Molecular Mass: 286.71304
Monoisotopic Mass: 286.05090528
SMILES and InChIs

SMILES:
Clc1cc2c(NC(=O)C[N+](=C2c2ccccc2)[O-])cc1
Canonical SMILES:
O=C1C[N+](=C(c2c(N1)ccc(c2)Cl)c1ccccc1)[O-]
InChI:
InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8H,9H2,(H,17,19)
InChIKey:
GGRWZBVSUZZMKS-UHFFFAOYSA-N

Cite this record

CBID:130335 http://www.chembase.cn/molecule-130335.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-4-ium-4-olate
IUPAC Traditional name
7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-4-ium-4-olate
demoxepam
Synonyms
Nordazepam oxide
Demoxepam
Demoxepam
7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one 4-oxide5-Phenyl-7-chloro-3H-1,4-benzodiazepin-2(1H)-one 4-oxide
7-Chloro-2,3-dihydro-5-phenyl-1H-1,4-benzodiazepin-2-one 4-oxide
Chlordiazepoxide lactam
NSC 169898
NSC 46007
NSC 46077
Ro 5-2092
CAS Number
963-39-3
PubChem SID
162224614
PubChem CID
13756
Chemspider ID
10441314
KEGG ID
D02600
Unique Ingredient Identifier
8X1XP5M0SB
Wikipedia Title
Demoxepam

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.189041  H Acceptors
H Donor LogD (pH = 5.5) 2.8952608 
LogD (pH = 7.4) 2.8952541  Log P 2.8952608 
Molar Refractivity 80.1531 cm3 Polarizability 29.050224 Å3
Polar Surface Area 57.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
MSDS Link
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Half Life
35 to 40 h expand Show data source
Mechanism of Action
Benzodiazepine receptor agonist expand Show data source
Certificate of Analysis
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Application(s)
Psychosedative expand Show data source
Tranquilliser expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - D231395 external link
A major metabolite of Chlordiazepoxide (C327050). A benzodiapine derivative with anticonvulsant properties.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Coutinho, C.B. et al.: Biochem. Pharmacol., 18, 303 (1969)
  • • Robichaud, R.C. et al.: Arch. Int. Pharmacol. Ther., 211, 165 (1969)
  • • Sternbach, L.H. et al., J.O.C., 1961, 26, 4936, (synth)
  • • Randell, L.O. et al., Curr. Ther. Res., Clin. Exp., 1965, 7, 590, (pharmacol)
  • • Sadee, W., Arch. Pharm. (Weinheim, Ger.), 1969, 302, 769, (pmr)
  • • Schwartz, M.A. et al., J. Pharm. Sci., 1970, 59, 1569; 1971, 60, 438, (metab)
  • • Vane, F., Arch. Mass Spectral Data, 1971, 2, 712, (ms)
  • • Robichaud, R.C. et al., Arch. Int. Pharmacodyn. Ther., 1974, 211, 165, (pharmacol)
  • • Walser, A. et al., J. Het. Chem., 1974, 11, 619, (synth)
  • • Levillain, P. et al., Eur. J. Med. Chem. (Chim. Ther.), 1975, 10, 433, (uv)
  • • Kovar, K.A. et al., Arch. Pharm. (Weinheim, Ger.), 1983, 316, 834, (cmr)
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PATENTS

PATENTS

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INTERNET

INTERNET

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