3-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide
TL;DR: 3-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide (CAS 149559-16-0) is a chemical compound with molecular formula C20H13NO5 and molecular weight 347.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3R,5S,6S,7R)-14-nitro-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13,15,17(21),18-octaene-6,7-diol
Also Known As: NBPDE, 3-PROPYLOXYBENZENE BORONIC ACID, 3-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide, 3-nitrobenzo pyrene-7,8-diol-9,10-epoxide, trans-7,8-Dihydroxy-anti-9,10-epoxy-7,8,9,10-tetrahydro-3-nitrobenzo(a)pyrene
| Molecular Formula | C20H13NO5 |
|---|---|
| Molecular Weight | 347.08 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 98.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 0 |
| Exact Mass | 347.07938 |
| Heavy Atoms | 26 |
| Complexity | 622.0 |
Chemical Identifiers
| CAS Number | 149559-16-0 |
|---|---|
| SMILES | C1=CC2=C3C(=CC4=C2[C@@H]5[C@@H](O5)[C@H]([C@@H]4O)O)C=CC6=C(C=CC1=C63)[N+](=O)[O-] |
| InChIKey | IRRRBEKHSFTNCO-WCIQWLHISA-N |
Product Overview
3-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide (CAS 149559-16-0), with molecular formula C20H13NO5 and molecular weight 347.08 g/mol. IUPAC: (3R,5S,6S,7R)-14-nitro-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13,15,17(21),18-octaene-6,7-diol.
Chemical Property Profile of 3-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide
Property Insights of 3-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide. The TPSA of 98.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide. Following Lipinski's Rule of Five, 3-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide has 2 hydrogen bond donor(s) and 5 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 3-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide?
The CAS number of 3-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide is 149559-16-0.
What is the molecular formula of 3-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide?
The molecular formula of 3-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide is C20H13NO5.
What is the molecular weight of 3-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide?
The molecular weight of 3-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide is 347.08 g/mol.
Where can I buy 3-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide?
You can request a quote for 3-Nitrobenzo(a)pyrene-7,8-diol-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 3-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide?
Yes, KEHONG BIO provides custom synthesis services for 3-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.