3-(2H3)methylbenzene-1,2-diamine

• ChemBase ID: 166841
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: c1ccc(c(c1N)N)C
• Canonical SMILES: Nc1c(C)cccc1N
• InChI: InChI=1S/C7H10N2/c1-5-3-2-4-6(8)7(5)9/h2-4H,8-9H2,1H3
• InChIKey: AXNUJYHFQHQZBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(^2H₃)methylbenzene-1,2-diamine
• IUPAC Traditional name: 3-(^2H₃)methylbenzene-1,2-diamine
• Synonyms: 3-Methyl-1,2-benzenediamine-d3; Toluene-2,3-diamine-d3; 1,2-Diamino-3-methylbenzene-d3; 1-Methyl-2,3-phenylenediamine-d3; 2,3-Toluylenediamine-d3; 2,3-Tolylenediamine-d3; 2-Amino-3-methylaniline-d3; 3-Methyl-1,2-diaminobenzene-d3; 3-Methyl-1,2-phenylenediamine-d3; 3-Methyl-o-phenylenediamine-d3; 2,3-Diaminotoluene-d3

Database IDs

• PubChem SID: 162260974
• PubChem CID: 71315901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.74897796
• LogD (pH = 7.4): 0.82771206
• Log P: 0.8288153
• Molar Refractivity: 40.5 cm^3
• Polarizability: 14.461428 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Dark Red Solid

DETAILS

Toronto Research Chemicals - D416827

Inducer of CYP1A activity, and possible mutagenic carcinogen.

REFERENCES

• McCoy, G., et al.: Carcinogen., 11, 1111 (1990)
• Veith, G., et al.: Environ. Sci. Technol., 29, 1267 (1990)
• Cheung, Y., et al.: Toxicol. App. Pharmacol., 139, 203 (1990)