12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

• ChemBase ID: 156302
• Molecular Formular: C20H13N
• Molecular Mass: 267.32392
• Monoisotopic Mass: 267.10479942
• SMILES: c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2[nH]1
• Canonical SMILES: c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1
• InChI: InChI=1S/C20H13N/c1-3-7-15-13(5-1)9-11-17-19(15)20-16-8-4-2-6-14(16)10-12-18(20)21-17/h1-12,21H
• InChIKey: STJXCDGCXVZHDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-azapentacyclo[11.8.0.0^2,^1^1.0^3,^8.0^1^6,^2^1]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• IUPAC Traditional name: 7H-dibenzo(C,G)carbazole
• Synonyms: 3,4,5,6-Dibenzocarbazole; 7H-Dibenzo[c,g]carbazole; 3,4:5,6-Dibenzocarbazole, 7-Aza-7H-dibenzo[c,g]fluorene; NSC 87519; 7H-Dibenzo[c,g]carbazole; 3,4,5,6-二苯并咔唑; 7H-二苯并[c,g]咔唑

Database IDs

• CAS Number: 194-59-2
• MDL Number: MFCD00215941
• Beilstein Number: 213015
• PubChem SID: 24892202; 162250440
• PubChem CID: 9134

CALCULATED PROPERTIES

• Acid pKa: 14.61996
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 5.069839
• LogD (pH = 7.4): 5.069839
• Log P: 5.069839
• Molar Refractivity: 86.3726 cm^3
• Polarizability: 38.74318 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Benzene; Chloroform; Ethanol; Methanol
• Apperance: Yellow Solid
• Melting Point: 152-154°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Temperature: 2-8°C

Product Information

• Grade: BCR® certified Reference Material
• Empirical Formula (Hill Notation): C20H13N

DETAILS

Sigma Aldrich - BCR266

Legal Information
BCR is a registered trademark of European Commission

Toronto Research Chemicals - D416950

A heterocyclic aromatic compound with potent mutagenic and carcinogenic properties.

REFERENCES

• Dowty, H., et al.: Carcinogenesis, 21, 991 (2000)
• Zacharova, L., et al.: Toxicol. Sci., 73, 108 (2000)
• Buters, J., et al.: Chem. Res. Toxicol., 15, 1127 (2000)