Propynyl benzoate
TL;DR: Propynyl benzoate (CAS 112270-91-4) is a chemical compound with molecular formula C10H8O2 and molecular weight 160.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
prop-1-ynyl benzoate
Also Known As: Propynyl benzoate, prop-1-ynyl benzoate, prop-1-yn-1-yl benzoate, benzoic acid prop-1-ynyl ester, 1-Propyn-1-ol,benzoate(9CI)
| Molecular Formula | C10H8O2 |
|---|---|
| Molecular Weight | 160.05 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 160.05243 |
| Heavy Atoms | 12 |
| Complexity | 212.0 |
Chemical Identifiers
| CAS Number | 112270-91-4 |
|---|---|
| SMILES | CC#COC(=O)C1=CC=CC=C1 |
| InChIKey | YGTXEOIHUWEJAR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Propynyl benzoate (CAS 112270-91-4), with molecular formula C10H8O2 and molecular weight 160.05 g/mol. IUPAC: prop-1-ynyl benzoate.
Chemical Property Profile of Propynyl benzoate
Property Insights of Propynyl benzoate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Propynyl benzoate. With a topological polar surface area (TPSA) of 26.3 Ų, Propynyl benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Propynyl benzoate has 0 hydrogen bond donor(s) and 2 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 Propynyl benzoate?
The CAS number of Propynyl benzoate is 112270-91-4.
What is the molecular formula of Propynyl benzoate?
The molecular formula of Propynyl benzoate is C10H8O2.
What is the molecular weight of Propynyl benzoate?
The molecular weight of Propynyl benzoate is 160.05 g/mol.
Where can I buy Propynyl benzoate?
You can request a quote for Propynyl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Propynyl benzoate?
Yes, KEHONG BIO provides custom synthesis services for Propynyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.