1-(2-methyl-4-nitrophenyl)guanidine; nitric acid

• ChemBase ID: 174084
• Molecular Formular: C8H11N5O5
• Molecular Mass: 257.20344
• Monoisotopic Mass: 257.07601848
• SMILES: c1c(cc(c(c1)NC(=N)N)C)[N+](=O)[O-].[N+](=O)([O-])O
• Canonical SMILES: NC(=N)Nc1ccc(cc1C)[N+](=O)[O-].[O-][N+](=O)O
• InChI: InChI=1S/C8H10N4O2.HNO3/c1-5-4-6(12(13)14)2-3-7(5)11-8(9)10;2-1(3)4/h2-4H,1H3,(H4,9,10,11);(H,2,3,4)
• InChIKey: NKZZMEREYKESSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-4-nitrophenyl)guanidine; nitric acid
• IUPAC Traditional name: 1-(2-methyl-4-nitrophenyl)guanidine; acid, nitric
• Synonyms: (2-Methyl-4-nitrophenyl)guanidine Mononitrate; 2-Methyl-4-nitrophenylguanidine Nitrate

Database IDs

• CAS Number: 796738-73-3
• PubChem SID: 164229994
• PubChem CID: 53446975

CALCULATED PROPERTIES

• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0036688
• LogD (pH = 7.4): -0.53068453
• Log P: 1.4006444
• Molar Refractivity: 64.5577 cm^3
• Polarizability: 18.846811 Å^3

DETAILS

Toronto Research Chemicals - M325400

An intermediate in the preparation of Imatinib impurities.

REFERENCES

• Zimmermann., A., et al.: Bioorg. Med. Chem. Lett., 7, 187 (1997)