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63059-68-7 molecular structure
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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 and InChIs

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

Cite this record

CBID:172884 http://www.chembase.cn/molecule-172884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
13-methoxypentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
IUPAC Traditional name
13-methoxypentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
Synonyms
3-Methoxy Benzo[a]pyrene
3-Methoxy Benzopyrene
CAS Number
63059-68-7
PubChem SID
164228794
PubChem CID
44382

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M261035 external link Add to cart
PubChem 44382 external link
Data Source Data ID Price
TRC
M261035 external link Add to cart Please log in.
Data Source Data ID
PubChem 44382 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.115733  LogD (pH = 7.4) 5.115733 
Log P 5.115733  Molar Refractivity 89.636 cm3
Polarizability 40.046963 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M261035 external link
Metabolite of 3,4-Benzopyrene. Carcinogenic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Peacock, P. R. et al.; Brit. J. Cancer 6, 407 (1952)
  • • Cook, J. W. et al.; Brit. J. Cancer 6, 400 (1952)
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PATENTS

PATENTS

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INTERNET

INTERNET

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