炔草酯
TL;DR: 炔草酯 (CAS 105512-06-9) is a chemical compound with molecular formula C17H13ClFNO4 and molecular weight 349.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
炔草酯
prop-2-ynyl (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
Also Known As: Clodinafop-Propargyl, Topik, Clodinafop Propargyl, Discover, Discover Herbicide
| Molecular Formula | C17H13ClFNO4 |
|---|---|
| Molecular Weight | 349.05 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 57.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 349.05173 |
| Heavy Atoms | 24 |
| Complexity | 461.0 |
| Melting Point | 59.5 °C |
| Density | 1.37 g/mL at 22 °C |
| Solubility | In organic solvents at 25 °C (g/L): ethanol - 92; acetone - 880; toluene - 690; n-hexane - 0.0086; n-octanol - 25 |
| Vapor Pressure | 0.00000002 [mmHg] |
Chemical Identifiers
| CAS Number | 105512-06-9 |
|---|---|
| SMILES | C[C@H](C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F |
| InChIKey | JBDHZKLJNAIJNC-LLVKDONJSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
炔草酯 (CAS 105512-06-9), with molecular formula C17H13ClFNO4 and molecular weight 349.05 g/mol. IUPAC: prop-2-ynyl (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate.
Chemical Property Profile of 炔草酯
Property Insights of 炔草酯
The XLogP value of 3.9 indicates that 炔草酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 57.7 Ų, 炔草酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 炔草酯 has 0 hydrogen bond donor(s) and 6 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 炔草酯?
The CAS number of 炔草酯 is 105512-06-9.
What is the molecular formula of 炔草酯?
The molecular formula of 炔草酯 is C17H13ClFNO4.
What is the molecular weight of 炔草酯?
The molecular weight of 炔草酯 is 349.05 g/mol.
Where can I buy 炔草酯?
You can request a quote for 炔草酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 炔草酯?
Yes, KEHONG BIO provides custom synthesis services for 炔草酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.