Methyl 4-ethynylbenzoate
TL;DR: Methyl 4-ethynylbenzoate (CAS 3034-86-4) 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.
methyl 4-ethynylbenzoate
Also Known As: methyl 4-ethynylbenzoate, 4-Ethynylbenzoic acid methyl ester, methyl4-ethynylbenzoate, benzoic acid, 4-ethynyl-, methyl ester, 4-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 | 203.0 |
Chemical Identifiers
| CAS Number | 3034-86-4 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)C#C |
| InChIKey | JPGRSTBIEYGVNO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 4-ethynylbenzoate (CAS 3034-86-4), with molecular formula C10H8O2 and molecular weight 160.05 g/mol. IUPAC: methyl 4-ethynylbenzoate.
Chemical Property Profile of Methyl 4-ethynylbenzoate
Property Insights of Methyl 4-ethynylbenzoate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-ethynylbenzoate. With a topological polar surface area (TPSA) of 26.3 Ų, Methyl 4-ethynylbenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 4-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 4-ethynylbenzoate?
The CAS number of Methyl 4-ethynylbenzoate is 3034-86-4.
What is the molecular formula of Methyl 4-ethynylbenzoate?
The molecular formula of Methyl 4-ethynylbenzoate is C10H8O2.
What is the molecular weight of Methyl 4-ethynylbenzoate?
The molecular weight of Methyl 4-ethynylbenzoate is 160.05 g/mol.
Where can I buy Methyl 4-ethynylbenzoate?
You can request a quote for Methyl 4-ethynylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-ethynylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-ethynylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.