9-Methoxy-4,5-dihydroxy-4,5-dihydrobenzo(a)pyrene
TL;DR: 9-Methoxy-4,5-dihydroxy-4,5-dihydrobenzo(a)pyrene (CAS 87771-55-9) is a chemical compound with molecular formula C21H16O3 and molecular weight 316.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4S,5S)-9-methoxy-4,5-dihydrobenzo[a]pyrene-4,5-diol
Also Known As: 9-Mdd-benzo(a)pyrene, 9-Methoxy-4,5-dihydrobenzo(a)pyrene-4,5-diol, 9-Methoxy-4,5-dihydroxy-4,5-dihydrobenzo(a)pyrene, (4S,5S)-9-methoxy-4,5-dihydrobenzo[a]pyrene-4,5-diol, Benzo(a)pyrene-4,5-diol, 4,5-dihydro-9-methoxy-, trans-
| Molecular Formula | C21H16O3 |
|---|---|
| Molecular Weight | 316.11 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 49.7 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 316.10995 |
| Heavy Atoms | 24 |
| Complexity | 480.0 |
Chemical Identifiers
| CAS Number | 87771-55-9 |
|---|---|
| SMILES | COC1=CC2=C3C=CC4=C5C3=C(C=C2C=C1)[C@@H]([C@H](C5=CC=C4)O)O |
| InChIKey | INBRASMQRHSCFN-SFTDATJTSA-N |
Product Overview
9-Methoxy-4,5-dihydroxy-4,5-dihydrobenzo(a)pyrene (CAS 87771-55-9), with molecular formula C21H16O3 and molecular weight 316.11 g/mol. IUPAC: (4S,5S)-9-methoxy-4,5-dihydrobenzo[a]pyrene-4,5-diol.
Chemical Property Profile of 9-Methoxy-4,5-dihydroxy-4,5-dihydrobenzo(a)pyrene
Property Insights of 9-Methoxy-4,5-dihydroxy-4,5-dihydrobenzo(a)pyrene
The XLogP value of 3.7 indicates that 9-Methoxy-4,5-dihydroxy-4,5-dihydrobenzo(a)pyrene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 49.7 Ų, 9-Methoxy-4,5-dihydroxy-4,5-dihydrobenzo(a)pyrene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 9-Methoxy-4,5-dihydroxy-4,5-dihydrobenzo(a)pyrene has 2 hydrogen bond donor(s) and 3 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 9-Methoxy-4,5-dihydroxy-4,5-dihydrobenzo(a)pyrene?
The CAS number of 9-Methoxy-4,5-dihydroxy-4,5-dihydrobenzo(a)pyrene is 87771-55-9.
What is the molecular formula of 9-Methoxy-4,5-dihydroxy-4,5-dihydrobenzo(a)pyrene?
The molecular formula of 9-Methoxy-4,5-dihydroxy-4,5-dihydrobenzo(a)pyrene is C21H16O3.
What is the molecular weight of 9-Methoxy-4,5-dihydroxy-4,5-dihydrobenzo(a)pyrene?
The molecular weight of 9-Methoxy-4,5-dihydroxy-4,5-dihydrobenzo(a)pyrene is 316.11 g/mol.
Where can I buy 9-Methoxy-4,5-dihydroxy-4,5-dihydrobenzo(a)pyrene?
You can request a quote for 9-Methoxy-4,5-dihydroxy-4,5-dihydrobenzo(a)pyrene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 9-Methoxy-4,5-dihydroxy-4,5-dihydrobenzo(a)pyrene?
Yes, KEHONG BIO provides custom synthesis services for 9-Methoxy-4,5-dihydroxy-4,5-dihydrobenzo(a)pyrene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.