PA452
TL;DR: PA452 (CAS 457657-34-0) is a chemical compound with molecular formula C26H37N3O3 and molecular weight 439.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid
Also Known As: PA452, PA 452, compound 6b [PMID: 12139443], EX-A6472, compound 9 [PMID: 24900278]
| Molecular Formula | C26H37N3O3 |
|---|---|
| Molecular Weight | 439.28 g/mol |
| LogP | 6.2508 |
| Topological Polar Surface Area | 75.55 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 439.28348 |
| Heavy Atoms | 32 |
| Complexity | 951.5346 |
Chemical Identifiers
| CAS Number | 457657-34-0 |
|---|---|
| SMILES | CCCCCCOC1=C(C=C2C(=C1)C(CCC2(C)C)(C)C)N(C)C3=NC=C(C=N3)C(=O)O |
Product Overview
PA452 (CAS 457657-34-0), with molecular formula C26H37N3O3 and molecular weight 439.28 g/mol. IUPAC: 2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid.
Chemical Property Profile of PA452
Property Insights of PA452
The XLogP value of 6.2508 indicates that PA452 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 75.55 Ų falls within the moderate polarity range, balancing permeability and solubility for PA452. Following Lipinski's Rule of Five, PA452 has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of PA452?
The CAS number of PA452 is 457657-34-0.
What is the molecular formula of PA452?
The molecular formula of PA452 is C26H37N3O3.
What is the molecular weight of PA452?
The molecular weight of PA452 is 439.28 g/mol.
Where can I buy PA452?
You can request a quote for PA452 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for PA452?
Yes, KEHONG BIO provides custom synthesis services for PA452 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.