Benzo(a)pyrene-4,4,5(5H)-triol
TL;DR: Benzo(a)pyrene-4,4,5(5H)-triol (CAS 64414-72-8) 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.
5H-benzo[a]pyrene-4,4,5-triol
Also Known As: Benzo(a)pyrene-4,4,5(5H)-triol, 5H-benzo[a]pyrene-4,4,5-triol, Benzidine,3,3'-dichloro-,sulfate, Benzo[a]pyrene-4,4,5(5H)-triol, benzo[pqr]tetraphene-4,4,5(5H)-triol
| Molecular Formula | C20H14O3 |
|---|---|
| Molecular Weight | 302.09 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 60.7 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 302.0943 |
| Heavy Atoms | 23 |
| Complexity | 476.0 |
Chemical Identifiers
| CAS Number | 64414-72-8 |
|---|---|
| SMILES | C1=CC=C2C3=C4C(=CC2=C1)C(C(C5=CC=CC(=C54)C=C3)(O)O)O |
| InChIKey | QQSSXIQIYSGXLD-UHFFFAOYSA-N |
Product Overview
Benzo(a)pyrene-4,4,5(5H)-triol (CAS 64414-72-8), with molecular formula C20H14O3 and molecular weight 302.09 g/mol. IUPAC: 5H-benzo[a]pyrene-4,4,5-triol.
Chemical Property Profile of Benzo(a)pyrene-4,4,5(5H)-triol
Property Insights of Benzo(a)pyrene-4,4,5(5H)-triol
The XLogP value of 3.0 indicates that Benzo(a)pyrene-4,4,5(5H)-triol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 60.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzo(a)pyrene-4,4,5(5H)-triol. Following Lipinski's Rule of Five, Benzo(a)pyrene-4,4,5(5H)-triol has 3 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-4,4,5(5H)-triol?
The CAS number of Benzo(a)pyrene-4,4,5(5H)-triol is 64414-72-8.
What is the molecular formula of Benzo(a)pyrene-4,4,5(5H)-triol?
The molecular formula of Benzo(a)pyrene-4,4,5(5H)-triol is C20H14O3.
What is the molecular weight of Benzo(a)pyrene-4,4,5(5H)-triol?
The molecular weight of Benzo(a)pyrene-4,4,5(5H)-triol is 302.09 g/mol.
Where can I buy Benzo(a)pyrene-4,4,5(5H)-triol?
You can request a quote for Benzo(a)pyrene-4,4,5(5H)-triol 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-4,4,5(5H)-triol?
Yes, KEHONG BIO provides custom synthesis services for Benzo(a)pyrene-4,4,5(5H)-triol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.