3-methyltetraphene

• ChemBase ID: 173330
• Molecular Formular: C19H14
• Molecular Mass: 242.31446
• Monoisotopic Mass: 242.10955045
• SMILES: c12c(ccc3c1ccc(c3)C)cc1c(c2)cccc1
• Canonical SMILES: Cc1ccc2c(c1)ccc1c2cc2ccccc2c1
• InChI: InChI=1S/C19H14/c1-13-6-9-18-16(10-13)7-8-17-11-14-4-2-3-5-15(14)12-19(17)18/h2-12H,1H3
• InChIKey: VYZKVUIQCRWXJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyltetraphene
• IUPAC Traditional name: 3-methylbenz(a)anthracene
• Synonyms: 3-Monomethylbenz[a]anthracene; NSC 409462; 3-Methylbenz[a]anthracene

Database IDs

• CAS Number: 2498-75-1
• PubChem SID: 164229240
• PubChem CID: 17254

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: 35.215252 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M288760

3-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)