trans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyrene
TL;DR: trans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyrene (CAS 114454-59-0) is a chemical compound with molecular formula C20H13NO4 and molecular weight 331.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4S,5S)-8-nitro-4,5-dihydrobenzo[l]pyrene-4,5-diol
Also Known As: trans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyrene, Benzo(e)pyrene-4,5-diol, 4,5-dihydro-1-nitro-, trans-, 4,5-Dihydro-1-nitro-benzo(E)pyrene-4,5-diol, trans-, (4S,5S)-1-Nitro-4,5-dihydrobenzo[e]pyrene-4,5-diol, (4S,5S)-8-nitro-4,5-dihydrobenzo[l]pyrene-4,5-diol
| Molecular Formula | C20H13NO4 |
|---|---|
| Molecular Weight | 331.08 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 86.3 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 331.08447 |
| Heavy Atoms | 25 |
| Complexity | 548.0 |
Chemical Identifiers
| CAS Number | 114454-59-0 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C3=C4C(=CC=C3)[C@@H]([C@H](C5=C4C2=C(C=C5)[N+](=O)[O-])O)O |
| InChIKey | PFQODMFXFIFECF-PMACEKPBSA-N |
Product Overview
trans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyrene (CAS 114454-59-0), with molecular formula C20H13NO4 and molecular weight 331.08 g/mol. IUPAC: (4S,5S)-8-nitro-4,5-dihydrobenzo[l]pyrene-4,5-diol.
Chemical Property Profile of trans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyrene
Property Insights of trans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyrene
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for trans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyrene. The TPSA of 86.3 Ų falls within the moderate polarity range, balancing permeability and solubility for trans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyrene. Following Lipinski's Rule of Five, trans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyrene has 2 hydrogen bond donor(s) and 4 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 trans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyrene?
The CAS number of trans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyrene is 114454-59-0.
What is the molecular formula of trans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyrene?
The molecular formula of trans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyrene is C20H13NO4.
What is the molecular weight of trans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyrene?
The molecular weight of trans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyrene is 331.08 g/mol.
Where can I buy trans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyrene?
You can request a quote for trans-4,5-Dihydroxy-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 trans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyrene?
Yes, KEHONG BIO provides custom synthesis services for trans-4,5-Dihydroxy-1-nitro-4,5-dihydrobenzo(e)pyrene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.