13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

• ChemBase ID: 156194
• Molecular Formular: C21H13N
• Molecular Mass: 279.33462
• Monoisotopic Mass: 279.10479942
• SMILES: c1ccc2c(c1)ccc1c2cc2c3ccccc3ccc2n1
• Canonical SMILES: c1ccc2c(c1)ccc1c2cc2c(n1)ccc1c2cccc1
• InChI: InChI=1S/C21H13N/c1-3-7-16-14(5-1)9-11-20-18(16)13-19-17-8-4-2-6-15(17)10-12-21(19)22-20/h1-13H
• InChIKey: ANUCHZVCBDOPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-azapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^7,^2^2]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
• IUPAC Traditional name: dibenz[a,j]acridine
• Synonyms: 7-Azadibenz[a,j]anthracene; Dibenz[a,j]acridine; 1,2:7,8-Dibenzacridine; Dibenz[a,f]acridine; NSC 114903; Dibenz[a,j]acridine; 7-氮杂二苯并[a,j]蒽; 二苯并[a,j]吖啶

Database IDs

• CAS Number: 224-42-0
• MDL Number: MFCD00055947
• Beilstein Number: 18508
• PubChem SID: 24892193; 162250332
• PubChem CID: 9177

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.030339
• LogD (pH = 7.4): 5.474799
• Log P: 5.485181
• Molar Refractivity: 88.9579 cm^3
• Polarizability: 40.16089 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow to Light Green Solid
• Melting Point: 218-220°C

Safety Information

• Storage Condition: Refrigerator
• RTECS: HN1050000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: 2-8°C

Product Information

• Grade: BCR® certified Reference Material
• Empirical Formula (Hill Notation): C21H13N

DETAILS

Sigma Aldrich - BCR154

Legal Information
BCR is a registered trademark of European Commission

Toronto Research Chemicals - D416910

A heterocyclic aromatic compound with potent mutagenic and carcinogenic properties.

REFERENCES

• Smith, C., et al.: Food Chem. Toxicol., 38, 637 (2000)
• Koehler, D., et al.: J. Ind. Ecol., 9, 143 (2000)
• Bartos, T., et al.: Env. Toxicol., 21, 343 (2000)
• Shimada, T., et al.: Chem. Res. Toxicol., 21, 2313 (2000)