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61197-73-7 molecular structure
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(4Z)-9-(2-chlorophenyl)-4-[(4-methylpiperazin-1-yl)methylidene]-12-nitro-2,5,8-triazatricyclo[8.4.0.02,6]tetradeca-1(14),5,8,10,12-pentaen-3-one

ChemBase ID: 172379
Molecular Formular: C23H21ClN6O3
Molecular Mass: 464.90424
Monoisotopic Mass: 464.13636624
SMILES and InChIs

SMILES:
c1c(cc2c(c1)N1C(=N/C(=C\N3CCN(CC3)C)/C1=O)CN=C2c1ccccc1Cl)[N+](=O)[O-]
Canonical SMILES:
CN1CCN(CC1)/C=C/1\N=C2N(C1=O)c1ccc(cc1C(=NC2)c1ccccc1Cl)[N+](=O)[O-]
InChI:
InChI=1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3/b19-14-
InChIKey:
UTEFBSAVJNEPTR-RGEXLXHISA-N

Cite this record

CBID:172379 http://www.chembase.cn/molecule-172379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4Z)-9-(2-chlorophenyl)-4-[(4-methylpiperazin-1-yl)methylidene]-12-nitro-2,5,8-triazatricyclo[8.4.0.02,6]tetradeca-1(14),5,8,10,12-pentaen-3-one
IUPAC Traditional name
loprazolam
Synonyms
(2Z)-6-(2-Chlorophenyl)-2,4-dihydro-2-[(4-methyl-1-piperazinyl)methylene]-8-nitro-1H-imidazo[1,2-a][1,4]benzodiazepin-1-one
RU 31158
Loprazolam
CAS Number
61197-73-7
PubChem SID
164228289
PubChem CID
3033860

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC L469510 external link Add to cart
PubChem 3033860 external link
Data Source Data ID Price
TRC
L469510 external link Add to cart Please log in.
Data Source Data ID
PubChem 3033860 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.16316712  LogD (pH = 7.4) 1.9330547 
Log P 2.6784084  Molar Refractivity 126.868 cm3
Polarizability 46.818306 Å3 Polar Surface Area 97.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Orange Red Solid expand Show data source
Melting Point
>200°C (dec.) expand Show data source
Storage Condition
Controlled Substance, Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - L469510 external link
Sedative, hypnotic. Controlled substance (depressant).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Clark, B.G., et al.: Drugs, 31, 500 (1977)
  • • Agar, J.R., et al.: J. Med. Chem., 20, 1035 (1977)
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PATENTS

PATENTS

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INTERNET

INTERNET

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