But-3-ynyl 4-methoxybenzoate
TL;DR: But-3-ynyl 4-methoxybenzoate (CAS 176536-81-5) is a chemical compound with molecular formula C12H12O3 and molecular weight 204.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
but-3-ynyl 4-methoxybenzoate
Also Known As: but-3-yn-1-yl 4-methoxybenzoate, NCIOpen2_004481, but-3-ynyl 4-methoxybenzoate
| Molecular Formula | C12H12O3 |
|---|---|
| Molecular Weight | 204.08 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 35.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 204.07864 |
| Heavy Atoms | 15 |
| Complexity | 243.0 |
Chemical Identifiers
| CAS Number | 176536-81-5 |
|---|---|
| SMILES | COC1=CC=C(C=C1)C(=O)OCCC#C |
| InChIKey | WQBUYZNAXZQMGY-UHFFFAOYSA-N |
Product Overview
But-3-ynyl 4-methoxybenzoate (CAS 176536-81-5), with molecular formula C12H12O3 and molecular weight 204.08 g/mol. IUPAC: but-3-ynyl 4-methoxybenzoate.
Chemical Property Profile of But-3-ynyl 4-methoxybenzoate
Property Insights of But-3-ynyl 4-methoxybenzoate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for But-3-ynyl 4-methoxybenzoate. With a topological polar surface area (TPSA) of 35.5 Ų, But-3-ynyl 4-methoxybenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, But-3-ynyl 4-methoxybenzoate has 0 hydrogen bond donor(s) and 3 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 But-3-ynyl 4-methoxybenzoate?
The CAS number of But-3-ynyl 4-methoxybenzoate is 176536-81-5.
What is the molecular formula of But-3-ynyl 4-methoxybenzoate?
The molecular formula of But-3-ynyl 4-methoxybenzoate is C12H12O3.
What is the molecular weight of But-3-ynyl 4-methoxybenzoate?
The molecular weight of But-3-ynyl 4-methoxybenzoate is 204.08 g/mol.
Where can I buy But-3-ynyl 4-methoxybenzoate?
You can request a quote for But-3-ynyl 4-methoxybenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for But-3-ynyl 4-methoxybenzoate?
Yes, KEHONG BIO provides custom synthesis services for But-3-ynyl 4-methoxybenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.