5-methyltetraphene

• ChemBase ID: 173339
• Molecular Formular: C19H14
• Molecular Mass: 242.31446
• Monoisotopic Mass: 242.10955045
• SMILES: c12c(cc(c3c1cccc3)C)cc1c(c2)cccc1
• Canonical SMILES: Cc1cc2cc3ccccc3cc2c2c1cccc2
• InChI: InChI=1S/C19H14/c1-13-10-16-11-14-6-2-3-7-15(14)12-19(16)18-9-5-4-8-17(13)18/h2-12H,1H3
• InChIKey: NYTXDSVUTXAPTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyltetraphene
• IUPAC Traditional name: 5-methyltetraphene
• Synonyms: 5-Monomethylbenz[a]anthracene; 5-Methylbenzo[a]anthracene; 5-Methylbenz[a]anthracene

Database IDs

• CAS Number: 2319-96-2
• PubChem SID: 164229249
• PubChem CID: 75348

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: 35.214684 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M288795

5-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)