Methyl 2-ethynylbenzoate
TL;DR: Methyl 2-ethynylbenzoate (CAS 33577-99-0) 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.
methyl 2-ethynylbenzoate
Also Known As: Methyl 2-ethynylbenzoate, benzoic acid, 2-ethynyl-, methyl ester, methyl ethynylbenzoate, Methyl2-ethynylbenzoate, 2-Ethynyl-benzoic acid methyl ester
| Molecular Formula | C10H8O2 |
|---|---|
| Molecular Weight | 160.05 g/mol |
| LogP | 2.6 |
| 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 | 211.0 |
Chemical Identifiers
| CAS Number | 33577-99-0 |
|---|---|
| SMILES | COC(=O)C1=CC=CC=C1C#C |
| InChIKey | LBMDZNOARBBHHG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 2-ethynylbenzoate (CAS 33577-99-0), with molecular formula C10H8O2 and molecular weight 160.05 g/mol. IUPAC: methyl 2-ethynylbenzoate.
Chemical Property Profile of Methyl 2-ethynylbenzoate
Property Insights of Methyl 2-ethynylbenzoate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-ethynylbenzoate. With a topological polar surface area (TPSA) of 26.3 Ų, Methyl 2-ethynylbenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 2-ethynylbenzoate 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 Methyl 2-ethynylbenzoate?
The CAS number of Methyl 2-ethynylbenzoate is 33577-99-0.
What is the molecular formula of Methyl 2-ethynylbenzoate?
The molecular formula of Methyl 2-ethynylbenzoate is C10H8O2.
What is the molecular weight of Methyl 2-ethynylbenzoate?
The molecular weight of Methyl 2-ethynylbenzoate is 160.05 g/mol.
Where can I buy Methyl 2-ethynylbenzoate?
You can request a quote for Methyl 2-ethynylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-ethynylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-ethynylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.