6-Acetoxymethylbenzo(a)pyrene
TL;DR: 6-Acetoxymethylbenzo(a)pyrene (CAS 42978-43-8) is a chemical compound with molecular formula C23H16O2 and molecular weight 324.11502 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
benzo[b]pyren-6-ylmethyl acetate
Also Known As: 6-Acetoxymethylbenzo(a)pyrene, 6-Acetyloxymethylbenzo(a)pyrene, 6-CH3COOCH2-BAP, 6-Acetoxymethylbenzpyren, benzo[b]pyren-6-ylmethyl acetate
Technical Specifications
| Molecular Formula | C23H16O2 |
| Molecular Weight | 324.11502 g/mol |
| XLogP | 6.0 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 324.11502 Da |
| Heavy Atoms | 25 |
| Complexity | 514.0 |
| SMILES | CC(=O)OCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C5=CC=CC=C51 |
| InChIKey | AIXMKWLMVGVTGG-UHFFFAOYSA-N |
Chemical Property Profile of 6-Acetoxymethylbenzo(a)pyrene
Property Insights of 6-Acetoxymethylbenzo(a)pyrene
The XLogP value of 6.0 indicates that 6-Acetoxymethylbenzo(a)pyrene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 6-Acetoxymethylbenzo(a)pyrene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 6-Acetoxymethylbenzo(a)pyrene has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of 6-Acetoxymethylbenzo(a)pyrene?
The CAS number of 6-Acetoxymethylbenzo(a)pyrene is 42978-43-8.
What is the molecular formula of 6-Acetoxymethylbenzo(a)pyrene?
The molecular formula of 6-Acetoxymethylbenzo(a)pyrene is C23H16O2.
What is the molecular weight of 6-Acetoxymethylbenzo(a)pyrene?
The molecular weight of 6-Acetoxymethylbenzo(a)pyrene is 324.11502 g/mol.
Where can I buy 6-Acetoxymethylbenzo(a)pyrene?
You can request a quote for 6-Acetoxymethylbenzo(a)pyrene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 6-Acetoxymethylbenzo(a)pyrene?
Yes, CoreyChem provides custom synthesis services for 6-Acetoxymethylbenzo(a)pyrene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.