9-methyltetraphene

• ChemBase ID: 173347
• Molecular Formular: C19H14
• Molecular Mass: 242.31446
• Monoisotopic Mass: 242.10955045
• SMILES: c1ccc2c(c1)ccc1c2cc2c(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)cc1c(c2)c2ccccc2cc1
• InChI: InChI=1S/C19H14/c1-13-6-7-15-12-19-16(11-17(15)10-13)9-8-14-4-2-3-5-18(14)19/h2-12H,1H3
• InChIKey: KYJPMPXTXCFCRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyltetraphene
• IUPAC Traditional name: 9-methylbenz(A)anthracene
• Synonyms: 9-Monomethylbenz[a]anthracene; NSC 409459; 6-Methyl-1,2-benzanthracene-d14; 9-Methylbenz[a]anthracene

Database IDs

• CAS Number: 2381-16-0
• PubChem SID: 164229257
• PubChem CID: 16930

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.4550977
• LogD (pH = 7.4): 5.4550977
• Log P: 5.4550977
• Molar Refractivity: 80.4498 cm^3
• Polarizability: 35.215485 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M288820

9-Methylbenz[a]anthracene is a monomethylated polycyclic aromatic hydrocarbon with carcinogenic activity.

REFERENCES

• Majumdar, R. et al.: Mutat. Res. Lett., 175, 1 (1986)
• Smith, I.A. et al.: Int. J. Quant. Chem. Quant. Biol. Symp., 5, 311 (1986)
• Wislocki, P.G. et al.: Carcinogenesis, 3, 215 (1986)