4-(2H3)methyl-2-nitro(2H3)aniline

• ChemBase ID: 174036
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1c(c(cc(c1)C)[N+](=O)[O-])N
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3
• InChIKey: DLURHXYXQYMPLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^2H₃)methyl-2-nitro(^2H₃)aniline
• IUPAC Traditional name: 4-(^2H₃)methyl-2-nitro(^2H₃)aniline
• Synonyms: 4-Methyl-2-nitro-benzenamine-d6; 2-Nitro-p-toluidine-d6; (4-Methyl-2-nitrophenyl)amine-d6; 1-Amino-2-nitro-4-methylbenzene-d6; 3-Nitro-4-aminotoluene-d6; 4-Amino-3-nitrotoluene-d6; Amarthol Fast Red GL Salt-d6; Azoamine Red A-d6; Mitsui Red GL Base-d6; NSC 2759-d6; 4-Methyl-2-nitroaniline-d6

Database IDs

• PubChem SID: 164229946
• PubChem CID: 71750485

CALCULATED PROPERTIES

• Acid pKa: 16.46616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.247723
• LogD (pH = 7.4): 2.2477255
• Log P: 2.2477255
• Molar Refractivity: 43.1243 cm^3
• Polarizability: 15.212208 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Orange Solid

DETAILS

Toronto Research Chemicals - M323452

A red Azo dye.

REFERENCES

• Dominguez, M., et al.: J. Agric. Food Chem., 56, 3721 (2008)
• Fu, J., et al.: Bioorg. Med. Chem. Lett., 19, 4264 (2008)
• Basanagouda, M., et al.: Eur. J. Med. Chem., 45, 1151 (2008)