Benzo(e)pyrene-4,5-diol, 3-nitro-, diacetate (ester)
TL;DR: Benzo(e)pyrene-4,5-diol, 3-nitro-, diacetate (ester) (CAS 134998-78-0) is a chemical compound with molecular formula C24H15NO6 and molecular weight 413.08994 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(5-acetyloxy-6-nitrobenzo[e]pyren-4-yl) acetate
Also Known As: 3-Nitrobenzo(e)pyrene cis-4,5-diacetate, Benzo(e)pyrene-4,5-diol, 3-nitro-, diacetate (ester), 3-Nitrobenzo(e)pyrene-4,5-diol diacetate (ester), 3-nitrobenzo[e]pyrene-4,5-diyl diacetate, (5-acetyloxy-6-nitrobenzo[e]pyren-4-yl) acetate
Technical Specifications
| Molecular Formula | C24H15NO6 |
| Molecular Weight | 413.08994 g/mol |
| XLogP | 5.6 |
| Topological Polar Surface Area (TPSA) | 98.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 413.08994 Da |
| Heavy Atoms | 31 |
| Complexity | 749.0 |
| SMILES | CC(=O)OC1=C(C2=C(C=CC3=C2C4=C(C=CC=C41)C5=CC=CC=C35)[N+](=O)[O-])OC(=O)C |
| InChIKey | SLWANLQVLHQJPM-UHFFFAOYSA-N |
Chemical Property Profile of Benzo(e)pyrene-4,5-diol, 3-nitro-, diacetate (ester)
Property Insights of Benzo(e)pyrene-4,5-diol, 3-nitro-, diacetate (ester)
The XLogP value of 5.6 indicates that Benzo(e)pyrene-4,5-diol, 3-nitro-, diacetate (ester) is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 98.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzo(e)pyrene-4,5-diol, 3-nitro-, diacetate (ester). Following Lipinski's Rule of Five, Benzo(e)pyrene-4,5-diol, 3-nitro-, diacetate (ester) has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Benzo(e)pyrene-4,5-diol, 3-nitro-, diacetate (ester)?
The CAS number of Benzo(e)pyrene-4,5-diol, 3-nitro-, diacetate (ester) is 134998-78-0.
What is the molecular formula of Benzo(e)pyrene-4,5-diol, 3-nitro-, diacetate (ester)?
The molecular formula of Benzo(e)pyrene-4,5-diol, 3-nitro-, diacetate (ester) is C24H15NO6.
What is the molecular weight of Benzo(e)pyrene-4,5-diol, 3-nitro-, diacetate (ester)?
The molecular weight of Benzo(e)pyrene-4,5-diol, 3-nitro-, diacetate (ester) is 413.08994 g/mol.
Where can I buy Benzo(e)pyrene-4,5-diol, 3-nitro-, diacetate (ester)?
You can request a quote for Benzo(e)pyrene-4,5-diol, 3-nitro-, diacetate (ester) directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzo(e)pyrene-4,5-diol, 3-nitro-, diacetate (ester)?
Yes, CoreyChem provides custom synthesis services for Benzo(e)pyrene-4,5-diol, 3-nitro-, diacetate (ester) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.