2-[(2-aminophenyl)amino]-5-methylthiophene-3-carbonitrile

• ChemBase ID: 160396
• Molecular Formular: C12H11N3S
• Molecular Mass: 229.30084
• Monoisotopic Mass: 229.06736837
• SMILES: c1ccc(c(c1)N)Nc1sc(cc1C#N)C
• Canonical SMILES: N#Cc1cc(sc1Nc1ccccc1N)C
• InChI: InChI=1S/C12H11N3S/c1-8-6-9(7-13)12(16-8)15-11-5-3-2-4-10(11)14/h2-6,15H,14H2,1H3
• InChIKey: RSEACRIWQRAVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminophenyl)amino]-5-methylthiophene-3-carbonitrile
• IUPAC Traditional name: 2-[(2-aminophenyl)amino]-5-methylthiophene-3-carbonitrile
• Synonyms: 2-(2-Aminoanilino)-5-methylthiophene-3-carbonitrile; 2-(1,2-Phenylenediamino)-5-methylthiphene-3-carbonitrile; 2-[(2-Aminophenyl)amino]-5-methyl-3-thiophenecarbonitrile(Olanzapine Impurity)

Database IDs

• CAS Number: 873895-41-1
• PubChem SID: 162254531
• PubChem CID: 67445262

CALCULATED PROPERTIES

• Acid pKa: 15.844883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0307448
• LogD (pH = 7.4): 3.0326166
• Log P: 3.0326405
• Molar Refractivity: 66.2882 cm^3
• Polarizability: 24.447048 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A622420

An impurity of Olanzapine (O253750).

REFERENCES

• Rao, R. et al.: J. Sep. Sci., 31, 107 (2008)
• Leyva-Perez, A. et al.: Tetrahedron, 66, 8203 (2008)