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162254471 molecular structure
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2-[(2H5)benzoyl]-4-nitroaniline

ChemBase ID: 160336
Molecular Formular: C13H10N2O3
Molecular Mass: 242.2301
Monoisotopic Mass: 242.06914219
SMILES and InChIs

SMILES:
c1cc(cc(c1N)C(=O)c1ccccc1)[N+](=O)[O-]
Canonical SMILES:
Nc1ccc(cc1C(=O)c1ccccc1)[N+](=O)[O-]
InChI:
InChI=1S/C13H10N2O3/c14-12-7-6-10(15(17)18)8-11(12)13(16)9-4-2-1-3-5-9/h1-8H,14H2
InChIKey:
PZPZDEIASIKHPY-UHFFFAOYSA-N

Cite this record

CBID:160336 http://www.chembase.cn/molecule-160336.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2H5)benzoyl]-4-nitroaniline
IUPAC Traditional name
2-(2H5)benzoyl-4-nitroaniline
Synonyms
(2-Amino-5-nitrophenyl)(phenyl-d5)methanone
5-Nitro-2-aminobenzophenone-d5
Ro 7-19990-d5
5-Amino-2-nitrobenzophenone-d5
PubChem SID
162254471
PubChem CID
46780316

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A618402 external link Add to cart
PubChem 46780316 external link
Data Source Data ID Price
TRC
A618402 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780316 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.885729  H Acceptors
H Donor LogD (pH = 5.5) 3.1936567 
LogD (pH = 7.4) 3.1936572  Log P 3.1936572 
Molar Refractivity 68.6586 cm3 Polarizability 25.005205 Å3
Polar Surface Area 88.91 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
Dichloromethane expand Show data source
Dimethyl Sulfoxide expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A618402 external link
A labelled metabolite of Nitrazepam.

REFERENCES

REFERENCES

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  • • Seno, H., et al.: J. Anal. Toxicol., 15, 21 (1991)
  • • Garretty, D., et al.: Ann. Clin. Biochem., 34, 68 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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