8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine

• ChemBase ID: 159994
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: c12c3c(oc1cccc2)ccc(c3)N
• Canonical SMILES: Nc1ccc2c(c1)c1ccccc1o2
• InChI: InChI=1S/C12H9NO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H,13H2
• InChIKey: FFYZMBQLAYDJIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine
• IUPAC Traditional name: 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine
• Synonyms: 2-Dibenzofuranamine; NSC 402280; 2-Aminodiphenylene Oxide; 2-Aminodibenzofuran

Database IDs

• CAS Number: 3693-22-9
• PubChem SID: 162254129
• PubChem CID: 19405

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3195298
• LogD (pH = 7.4): 2.322286
• Log P: 2.3223212
• Molar Refractivity: 55.9272 cm^3
• Polarizability: 23.505642 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A604400

2-Aminodibenzofuran is a polycyclic aromatic hydrocarbon (PAH) used in the preparation of mono and bisazo dyes. 2-Aminodibenzofuran is a carcinogen.

REFERENCES

• Alberti, G. et al.: Annal. Chim., 71, 469 (1981)
• Clayson, D. et al. Br. J. Cancer, 21, 755 (1981)