Pentyl 3,5,6-trichlorosalicylate
TL;DR: Pentyl 3,5,6-trichlorosalicylate (CAS 30431-53-9) is a chemical compound with molecular formula C12H13Cl3O3 and molecular weight 309.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
pentyl 2,3,5-trichloro-6-hydroxybenzoate
Also Known As: Pentyl 3,5,6-trichlorosalicylate, pentyl 2,3,5-trichloro-6-hydroxybenzoate, pentyl3,5,6-trichlorosalicylate, Benzoic acid, 2,3,5-trichloro-6-hydroxy-, pentyl ester, n-Pentyl 3,5,6-trichlorosalicylate
| Molecular Formula | C12H13Cl3O3 |
|---|---|
| Molecular Weight | 309.99 g/mol |
| LogP | 5.6 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 309.99304 |
| Heavy Atoms | 18 |
| Complexity | 275.0 |
Chemical Identifiers
| CAS Number | 30431-53-9 |
|---|---|
| SMILES | CCCCCOC(=O)C1=C(C(=CC(=C1Cl)Cl)Cl)O |
| InChIKey | LSJXFRHMMURWFI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Pentyl 3,5,6-trichlorosalicylate (CAS 30431-53-9), with molecular formula C12H13Cl3O3 and molecular weight 309.99 g/mol. IUPAC: pentyl 2,3,5-trichloro-6-hydroxybenzoate.
Chemical Property Profile of Pentyl 3,5,6-trichlorosalicylate
Property Insights of Pentyl 3,5,6-trichlorosalicylate
The XLogP value of 5.6 indicates that Pentyl 3,5,6-trichlorosalicylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 46.5 Ų, Pentyl 3,5,6-trichlorosalicylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Pentyl 3,5,6-trichlorosalicylate has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Pentyl 3,5,6-trichlorosalicylate?
The CAS number of Pentyl 3,5,6-trichlorosalicylate is 30431-53-9.
What is the molecular formula of Pentyl 3,5,6-trichlorosalicylate?
The molecular formula of Pentyl 3,5,6-trichlorosalicylate is C12H13Cl3O3.
What is the molecular weight of Pentyl 3,5,6-trichlorosalicylate?
The molecular weight of Pentyl 3,5,6-trichlorosalicylate is 309.99 g/mol.
Where can I buy Pentyl 3,5,6-trichlorosalicylate?
You can request a quote for Pentyl 3,5,6-trichlorosalicylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentyl 3,5,6-trichlorosalicylate?
Yes, KEHONG BIO provides custom synthesis services for Pentyl 3,5,6-trichlorosalicylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.