tetraphen-7-ylmethyl acetate

• ChemBase ID: 161206
• Molecular Formular: C21H16O2
• Molecular Mass: 300.35054
• Monoisotopic Mass: 300.11502975
• SMILES: c1ccc2c(c1)cc1c(ccc3c1cccc3)c2COC(=O)C
• Canonical SMILES: CC(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1
• InChI: InChI=1S/C21H16O2/c1-14(22)23-13-21-18-9-5-3-7-16(18)12-20-17-8-4-2-6-15(17)10-11-19(20)21/h2-12H,13H2,1H3
• InChIKey: TUXPBTQUURFHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetraphen-7-ylmethyl acetate
• IUPAC Traditional name: tetraphen-7-ylmethyl acetate
• Synonyms: Benz[a]anthracene-7-methanol Acetate; 7-Acetoxymethylbenz[a]anthracene; Benz[a]anthracene-7-methanol 7-Acetate

Database IDs

• CAS Number: 17526-24-8
• PubChem SID: 162255341
• PubChem CID: 87145

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.615452
• LogD (pH = 7.4): 4.615452
• Log P: 4.615452
• Molar Refractivity: 91.376 cm^3
• Polarizability: 39.433113 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane/Ethyl Acetate solution; Tetrahydrofuran
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - B183610

Benz[a]anthracene derivative. Mutagenic.

REFERENCES

• Wettstein, J. et al.; Drug Chem. Toxicol., 2, 383 (1979)