(5,6,7,8,10,11-2H6)-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

• ChemBase ID: 166857
• Molecular Formular: C21H13N
• Molecular Mass: 279.33462
• Monoisotopic Mass: 279.10479942
• SMILES: c1cccc2c1ccc1c2cc2c(n1)c1c(cc2)cccc1
• Canonical SMILES: c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4
• InChI: InChI=1S/C21H13N/c1-3-7-17-14(5-1)11-12-20-19(17)13-16-10-9-15-6-2-4-8-18(15)21(16)22-20/h1-13H
• InChIKey: JNCSIWAONQTVCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5,6,7,8,10,11-^2H₆)-2-azapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^5,^2^0]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
• IUPAC Traditional name: (5,6,7,8,10,11-^2H₆)-2-azapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^5,^2^0]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
• Synonyms: 1,2,5,6-Dibenzacridine-d6; 1,2:5,6-Dibenzacridine-d6; 7-Azadibenz[a,h]anthracene-d6; Dibenz[a,d]acridine-d6; Dibenz[a,h]acridine-d6 (Major)

Database IDs

• PubChem SID: 162260990
• PubChem CID: 71315906

CALCULATED PROPERTIES

• LogD (pH = 5.5): 5.3143454
• LogD (pH = 7.4): 5.482528
• Log P: 5.485181
• Molar Refractivity: 88.9579 cm^3
• Polarizability: 40.193596 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid
• Melting Point: 222-224°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D416902

Labelled Dibenz[a,h]acridine (D416900). A urinary metabolite from inhalation and dermal exposure to polycyclic aromatics hydrocarbons in hot mix asphalt paving workers. A heterocyclic aromatic compound with potent mutagenic and carcinogenic properties.One

REFERENCES

• Smith, C.J., et al.: Food Chem. Toxicol., 38, 637 (2000)
• Koehler, D.A., et al.:; J. Ind. Ecol., 9, 143 (2000)
• Arnot, J.A., et al.: Environ. Toxicol. Chem., 27, 341 (2000)