Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide
TL;DR: Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide (CAS 55097-80-8) is a chemical compound with molecular formula C20H14O3 and molecular weight 302.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol
Also Known As: BPDE, Benzo(a)pyrene diol epoxide, Anti BaPDE, Anti-BaPDE, syn-BPDE
| Molecular Formula | C20H14O3 |
|---|---|
| Molecular Weight | 302.09 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 53.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 302.0943 |
| Heavy Atoms | 23 |
| Complexity | 507.0 |
Chemical Identifiers
| CAS Number | 55097-80-8 |
|---|---|
| SMILES | C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(C5O)O)C=C2 |
| InChIKey | DQEPMTIXHXSFOR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide (CAS 55097-80-8), with molecular formula C20H14O3 and molecular weight 302.09 g/mol. IUPAC: 4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol.
Chemical Property Profile of Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide
Property Insights of Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide. With a topological polar surface area (TPSA) of 53.0 Ų, Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide has 2 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide?
The CAS number of Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide is 55097-80-8.
What is the molecular formula of Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide?
The molecular formula of Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide is C20H14O3.
What is the molecular weight of Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide?
The molecular weight of Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide is 302.09 g/mol.
Where can I buy Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide?
You can request a quote for Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide?
Yes, KEHONG BIO provides custom synthesis services for Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.