5-methyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile

• ChemBase ID: 174091
• Molecular Formular: C12H9N3O2S
• Molecular Mass: 259.28376
• Monoisotopic Mass: 259.04154754
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 138564-59-7
• PubChem SID: 164230001
• PubChem CID: 395460

CALCULATED PROPERTIES

• LogD (pH = 5.5): 5.10155
• LogD (pH = 7.4): 5.1014843
• Log P: 5.1015506
• Molar Refractivity: 67.9083 cm^3
• Polarizability: 25.219746 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 11.203721
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - M325570

5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile is an impurity of Olanzapine (O253750). Olanzapine impurity A (EP).

REFERENCES

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