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138564-59-7 molecular structure
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5-methyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile

ChemBase ID: 174091
Molecular Formular: C12H9N3O2S
Molecular Mass: 259.28376
Monoisotopic Mass: 259.04154754
SMILES and InChIs

SMILES:
c1cc(c(cc1)Nc1sc(cc1C#N)C)[N+](=O)[O-]
Canonical SMILES:
N#Cc1cc(sc1Nc1ccccc1[N+](=O)[O-])C
InChI:
InChI=1S/C12H9N3O2S/c1-8-6-9(7-13)12(18-8)14-10-4-2-3-5-11(10)15(16)17/h2-6,14H,1H3
InChIKey:
NPXUFPFFHANGDL-UHFFFAOYSA-N

Cite this record

CBID:174091 http://www.chembase.cn/molecule-174091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile
IUPAC Traditional name
5-methyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile
Synonyms
5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile
2-(2-Nitroanilino)-5-methylthiophene-3-carbonitrile
Olanzapine Impurity A (EP),
5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile
5-Methyl-2-((2-nitrophenyl)amino)thiophene-3-carbonitrile
CAS Number
138564-59-7
PubChem SID
164230001
PubChem CID
395460

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 395460 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 5.10155  LogD (pH = 7.4) 5.1014843 
Log P 5.1015506  Molar Refractivity 67.9083 cm3
Polarizability 25.219746 Å3 Polar Surface Area 78.96 Å2
Rotatable Bonds Lipinski's Rule of Five false 
Acid pKa 11.203721  H Acceptors
H Donor

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Purity
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M325570 external link
5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile is an impurity of Olanzapine (O253750). Olanzapine impurity A (EP).

REFERENCES

REFERENCES

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  • • Anon., et al.: Fed. Regist., 65, 83041 (2000)
  • • Yu, L., et al.: J. Phys. Chem., 106, 544 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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