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40054-69-1 molecular structure
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7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

ChemBase ID: 168799
Molecular Formular: C17H15ClN4S
Molecular Mass: 342.8458
Monoisotopic Mass: 342.07059518
SMILES and InChIs

SMILES:
c12c(n3c(CN=C1c1c(cccc1)Cl)nnc3C)sc(c2)CC
Canonical SMILES:
CCc1cc2c(s1)n1c(CN=C2c2ccccc2Cl)nnc1C
InChI:
InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3
InChIKey:
VMZUTJCNQWMAGF-UHFFFAOYSA-N

Cite this record

CBID:168799 http://www.chembase.cn/molecule-168799.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
IUPAC Traditional name
etizolam
Synonyms
4-(2-Chlorophenyl)-2-ethyl-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine
AHR 3219
Depas
Y 7131
Etizolam
CAS Number
40054-69-1
PubChem SID
162262931
PubChem CID
3307

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC E933030 external link Add to cart
PubChem 3307 external link
Data Source Data ID Price
TRC
E933030 external link Add to cart Please log in.
Data Source Data ID
PubChem 3307 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.276865  H Acceptors
H Donor LogD (pH = 5.5) 2.9287016 
LogD (pH = 7.4) 2.9839482  Log P 2.9847 
Molar Refractivity 104.725 cm3 Polarizability 35.02982 Å3
Polar Surface Area 43.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E933030 external link
Etilozam is a a thienodiazepine benzodiazepine derivative, and has amnesic, anxiolytic, anticonvulsant, hypnotic, sedative and skeletal muscle relaxant properties. Etizolam is an anxiolytic related to that of the classic benzodiazepines. Etizolam has effe

REFERENCES

REFERENCES

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  • • Fukuda, T., et al.: Jpn. J. Pharmacol., 33, 885 (1983)
  • • Lydiard, R., et al.: Clin. Ther., 22, A3 (1983)
  • • Sanna, E., et al.: Eur. J. Pharmacol., 519, 31 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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