13-methoxypentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene

• ChemBase ID: 172884
• Molecular Formular: C21H14O
• Molecular Mass: 282.33526
• Monoisotopic Mass: 282.10446507
• SMILES: c1ccc2c(c1)c1c3c(c2)ccc2c3c(cc1)ccc2OC
• Canonical SMILES: COc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2
• InChI: InChI=1S/C21H14O/c1-22-19-11-8-13-6-9-17-16-5-3-2-4-14(16)12-15-7-10-18(19)20(13)21(15)17/h2-12H,1H3
• InChIKey: YVMDKKLTTOBGIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-methoxypentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
• IUPAC Traditional name: 13-methoxypentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
• Synonyms: 3-Methoxy Benzo[a]pyrene; 3-Methoxy Benzopyrene

Database IDs

• CAS Number: 63059-68-7
• PubChem SID: 164228794
• PubChem CID: 44382

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.115733
• LogD (pH = 7.4): 5.115733
• Log P: 5.115733
• Molar Refractivity: 89.636 cm^3
• Polarizability: 40.046963 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - M261035

Metabolite of 3,4-Benzopyrene. Carcinogenic.

REFERENCES

• Peacock, P. R. et al.; Brit. J. Cancer 6, 407 (1952)
• Cook, J. W. et al.; Brit. J. Cancer 6, 400 (1952)