benzene-1,2-di(15N)amine

• ChemBase ID: 161218
• Molecular Formular: C6H8N2
• Molecular Mass: 110.1279378
• Monoisotopic Mass: 110.06281805
• SMILES: c1cccc(c1[15NH2])[15NH2]
• Canonical SMILES: [15NH2]c1ccccc1[15NH2]
• InChI: InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2/i7+1,8+1
• InChIKey: GEYOCULIXLDCMW-BFGUONQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,2-di(^1^5N)amine
• IUPAC Traditional name: benzene-1,2-di(^1^5N)amine
• Synonyms: 1,2-Diaminobenzene-15N2; 1,2-Benzenediamine-15N2

Database IDs

• CAS Number: 116006-97-4
• PubChem SID: 162255353
• PubChem CID: 46780659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.24660818
• LogD (pH = 7.4): 0.31445572
• Log P: 0.3153939
• Molar Refractivity: 35.4588 cm^3
• Polarizability: 12.615475 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Brown Solid

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B189427

Carcinogenic compound commonly found in hair dyes and henna ink, also a commonly used synthetic intermediate

REFERENCES

• Mulyono; T., et al.: J. Biosci. Bioeng., 103, 147 (2007)
• Mosley-Foreman, C., et al.: Food Chem. Toxicol., 46, 3780 (2007)
• Patel, A.K., et al.: J. Agric. Food Chem., 56, 9236 (2007)
• Akyuz, M., et al.: J. Pharm. Biomed. Anal., 47, 68 (2007)