2-methyl(1,2,3,4,5,6-13C6)aniline

• ChemBase ID: 178720
• Molecular Formular: C7H9N
• Molecular Mass: 113.10898903
• Monoisotopic Mass: 113.09362832
• SMILES: [13cH]1[13cH][13cH][13cH][13c]([13c]1C)N
• Canonical SMILES: C[13c]1[13cH][13cH][13cH][13cH][13c]1N
• InChI: InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3/i2+1,3+1,4+1,5+1,6+1,7+1
• InChIKey: RNVCVTLRINQCPJ-WBJZHHNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl(1,2,3,4,5,6-^1^3C₆)aniline
• IUPAC Traditional name: 2-methyl(1,2,3,4,5,6-^1^3C₆)aniline
• Synonyms: o-Toluidine-13C; 1-Amino-2-methylbenzene-13C; 2-Amino-1-methylbenzene-13C; 2-Aminotoluene-13C; 2-Methyl-1-aminobenzene-13C; 2-Methylaniline-13C; 2-Methylbenzenamine-13C; 2-Methylphenylamine-13C; 2-Tolylamine-13C; NSC 15348-13C; o-Aminotoluene-13C; o-Methylaniline-13C; o-Methylbenzenamine-13C; 2-Toluidine-13C6

Database IDs

• PubChem SID: 164234630
• PubChem CID: 71752619

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.618431
• LogD (pH = 7.4): 1.6572233
• Log P: 1.6577413
• Molar Refractivity: 35.7996 cm^3
• Polarizability: 13.263299 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Brown Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T536208

A labelled carcinogenic and toxic aromatic amine contains in hair dye, henna and dyed hair samples.

REFERENCES

• El-Bayoumy, K., et al.: Cancer Res., 46, 6064 (1986)
• Turesky, R., et al.: Chem. Res. Toxicol., 16, 1162 (1986)
• Andrew, A., et al.: Int. J. Cancer, 109, 581 (1986)
• Pinheiro, H., et al.: Dyes Pigments, 61, 121 (1986)
• Kirkland, D., et al.: Mutat. Res., 5