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2011-67-8 molecular structure
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1-methyl-7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

ChemBase ID: 175019
Molecular Formular: C16H13N3O3
Molecular Mass: 295.29272
Monoisotopic Mass: 295.09569129
SMILES and InChIs

SMILES:
c1ccccc1C1=NCC(=O)N(c2c1cc(cc2)[N+](=O)[O-])C
Canonical SMILES:
CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1
InChI:
InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKey:
GWUSZQUVEVMBPI-UHFFFAOYSA-N

Cite this record

CBID:175019 http://www.chembase.cn/molecule-175019.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
IUPAC Traditional name
nimetazepam
Synonyms
1,3-Dihydro-1-methyl-7-nitro-5-phenyl-2H-1,4-benzodiazepin-2-one
1-Methyl-5-phenyl-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one
1-Methylnitrazepam
Elimin
Erimin
Hypnon
Methylnitrazepam
N-Methylmogadon
N-Methylnitrazepam
Nimetazam
Nimetazepam
Ro 5-3453
S 1530
Nimetazepam
CAS Number
2011-67-8
PubChem SID
164230929
PubChem CID
4496

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N477800 external link Add to cart
PubChem 4496 external link
Data Source Data ID Price
TRC
N477800 external link Add to cart Please log in.
Data Source Data ID
PubChem 4496 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.41137  LogD (pH = 7.4) 2.4120178 
Log P 2.4120262  Molar Refractivity 82.3318 cm3
Polarizability 30.329924 Å3 Polar Surface Area 78.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Dark yellow Solid expand Show data source
Melting Point
152-158°C expand Show data source
Storage Condition
Controlled Substance, -20°C Freezer 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 - N477800 external link
Sedative, hypnotic. Controlled substance.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Inaba, et al.: Chem. Pharm. Bull., 19, 722 (1971)
  • • Sakai, S., et al.: Arzneim.-Forsch., 22, 534 (1971)
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PATENTS

PATENTS

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INTERNET

INTERNET

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