1-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide
TL;DR: 1-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide (CAS 151592-32-4) is a chemical compound with molecular formula C20H13NO5 and molecular weight 347.07938 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(6S,7R)-16-nitro-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: 1-nitro-BaP-DE, KST-1A9071, 1-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide, 1-nitro-BaP trans-7,8-anti-9,10-epoxide, trans-7,8-Dihydroxy-anti-9,10-epoxy-7,8,9,10-tetrahydro-1-nitrobenzo(a)pyrene
Technical Specifications
| Molecular Formula | C20H13NO5 |
| Molecular Weight | 347.07938 g/mol |
| XLogP | 2.7 |
| Topological Polar Surface Area (TPSA) | 98.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 0 |
| Exact Mass | 347.07938 Da |
| Heavy Atoms | 26 |
| Complexity | 622.0 |
| SMILES | C1=CC2=CC3=C(C4C(O4)[C@H]([C@@H]3O)O)C5=C2C6=C1C=CC(=C6C=C5)[N+](=O)[O-] |
| InChIKey | AAZXENNZBMLJIW-ZMTPEHOPSA-N |
Chemical Property Profile of 1-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide
Property Insights of 1-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 1-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 1-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide. Following Lipinski's Rule of Five, 1-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
What is the CAS number of 1-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide?
The CAS number of 1-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide is 151592-32-4.
What is the molecular formula of 1-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide?
The molecular formula of 1-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide is C20H13NO5.
What is the molecular weight of 1-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide?
The molecular weight of 1-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide is 347.07938 g/mol.
Where can I buy 1-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide?
You can request a quote for 1-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide?
Yes, CoreyChem provides custom synthesis services for 1-Nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.