4,5-Epoxy-1-nitro-4,5-dihydrobenzo(e)pyrene
TL;DR: 4,5-Epoxy-1-nitro-4,5-dihydrobenzo(e)pyrene (CAS 115664-49-8) is a chemical compound with molecular formula C20H11NO3 and molecular weight 313.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
9-nitro-14-oxahexacyclo[10.7.2.02,7.08,21.013,15.016,20]henicosa-1(20),2,4,6,8,10,12(21),16,18-nonaene
Also Known As: 4,5-Epoxy-1-nitro-4,5-dihydrobenzo(e)pyrene, Benzo(e)pyrene, 4,5-dihydro-4,5-epoxy-1-nitro-, Benzo[9,10]pyreno[4,5-b]oxirene,3b,4a-dihydro-1-nitro-, 4,5-EPOXY-1-NITRO-4,5-DIHYDROBENZO[E]PYRENE, Benzo(9,10)pyreno(4,5-b)oxirene, 3b,4a-dihydro-1-nitro-
| Molecular Formula | C20H11NO3 |
|---|---|
| Molecular Weight | 313.07 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 313.07388 |
| Heavy Atoms | 24 |
| Complexity | 560.0 |
Chemical Identifiers
| CAS Number | 115664-49-8 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C3=C4C(=CC=C3)C5C(O5)C6=C4C2=C(C=C6)[N+](=O)[O-] |
| InChIKey | YXCUTAHELJGPFG-UHFFFAOYSA-N |
Product Overview
4,5-Epoxy-1-nitro-4,5-dihydrobenzo(e)pyrene (CAS 115664-49-8), with molecular formula C20H11NO3 and molecular weight 313.07 g/mol. IUPAC: 9-nitro-14-oxahexacyclo[10.7.2.02,7.08,21.013,15.016,20]henicosa-1(20),2,4,6,8,10,12(21),16,18-nonaene.
Chemical Property Profile of 4,5-Epoxy-1-nitro-4,5-dihydrobenzo(e)pyrene
Property Insights of 4,5-Epoxy-1-nitro-4,5-dihydrobenzo(e)pyrene
The XLogP value of 3.8 indicates that 4,5-Epoxy-1-nitro-4,5-dihydrobenzo(e)pyrene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 58.4 Ų, 4,5-Epoxy-1-nitro-4,5-dihydrobenzo(e)pyrene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4,5-Epoxy-1-nitro-4,5-dihydrobenzo(e)pyrene has 0 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 4,5-Epoxy-1-nitro-4,5-dihydrobenzo(e)pyrene?
The CAS number of 4,5-Epoxy-1-nitro-4,5-dihydrobenzo(e)pyrene is 115664-49-8.
What is the molecular formula of 4,5-Epoxy-1-nitro-4,5-dihydrobenzo(e)pyrene?
The molecular formula of 4,5-Epoxy-1-nitro-4,5-dihydrobenzo(e)pyrene is C20H11NO3.
What is the molecular weight of 4,5-Epoxy-1-nitro-4,5-dihydrobenzo(e)pyrene?
The molecular weight of 4,5-Epoxy-1-nitro-4,5-dihydrobenzo(e)pyrene is 313.07 g/mol.
Where can I buy 4,5-Epoxy-1-nitro-4,5-dihydrobenzo(e)pyrene?
You can request a quote for 4,5-Epoxy-1-nitro-4,5-dihydrobenzo(e)pyrene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,5-Epoxy-1-nitro-4,5-dihydrobenzo(e)pyrene?
Yes, KEHONG BIO provides custom synthesis services for 4,5-Epoxy-1-nitro-4,5-dihydrobenzo(e)pyrene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.