(2H6)naphthalene-1,5-diamine

• ChemBase ID: 166834
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: c1ccc2c(c1N)cccc2N
• Canonical SMILES: Nc1cccc2c1cccc2N
• InChI: InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2
• InChIKey: KQSABULTKYLFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₆)naphthalene-1,5-diamine
• IUPAC Traditional name: (^2H₆)naphthalene-1,5-diamine
• Synonyms: 1,5-DAN-d6; 1,5-Diaminonaphthalene-d6; 1,5-Naphthylenediamine-d6; NSC 401110-d6; 1,5-Diaminonaphthalene-d6

Database IDs

• PubChem SID: 162260967
• PubChem CID: 71315897

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2710248
• LogD (pH = 7.4): 1.3044298
• Log P: 1.3048706
• Molar Refractivity: 51.909 cm^3
• Polarizability: 20.237244 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; DMSO; Methanol
• Apperance: Pale Beige Solid
• Melting Point: 179-182°C (dec.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D416417

1,5-Diaminonaphthalene (D416415). Aromatic amines likely to have high carcinogenic potency. QSARs of aromatic amines.

REFERENCES

• Franke, R., et al.: Carcinogenesis, 22, 1561 (2001)
• Benigni, R., et al.: Chem. Rev., 105, 1767 (2001)
• Benigni, R., et al.: Environ. Mol. Mutagen., 50, 152 (2001)