4-(2H3)methyl(2H3)benzene-1,2-diamine

• ChemBase ID: 166838
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: c1c(c(cc(c1)C)N)N
• Canonical SMILES: Cc1ccc(c(c1)N)N
• InChI: InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3
• InChIKey: DGRGLKZMKWPMOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^2H₃)methyl(^2H₃)benzene-1,2-diamine
• IUPAC Traditional name: 4-(^2H₃)methyl(^2H₃)benzene-1,2-diamine
• Synonyms: 4-Methyl-1,2-benzenediamine-d6; Toluene-3,4-diamine-d6; 1,2-Diamino-4-methylbenzene-d6; 2-Amino-4-methylaniline-d6; 2-Amino-5-methylaniline-d6; 4-Methyl-1,2-diaminobenzene-d6; 4-Methyl-1,2-phenylenediamine-d6; 4-Methyl-2-aminoaniline-d6; 4-Methyl-o-phenylenediamine-d6; NSC 1495-d6; 3,4-Diaminotoluene-d6

Database IDs

• PubChem SID: 162260971
• PubChem CID: 71315899

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7098325
• LogD (pH = 7.4): 0.8270925
• Log P: 0.8288153
• Molar Refractivity: 40.5 cm^3
• Polarizability: 14.475484 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Methanol
• Apperance: Dark Solid

DETAILS

Toronto Research Chemicals - D416812

Labelled 5-Methylbenzotriazole intermediate.

REFERENCES

• Vitale, G., et al.: Med. Chem., 5, 507 (2009)
• El-Sharief, A., et al.: Eur. J. Med. Chem., 44, 4315 (2009)
• Potter, A., et al.: Bioorg. Med. Chem. Lett., 20, 586 (2009)