2-Methylbut-3-yn-2-yl 4-methoxybenzoate
TL;DR: 2-Methylbut-3-yn-2-yl 4-methoxybenzoate (CAS 294619-87-7) is a chemical compound with molecular formula C13H14O3 and molecular weight 218.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylbut-3-yn-2-yl 4-methoxybenzoate
Also Known As: 2-methylbut-3-yn-2-yl 4-methoxybenzoate, ZERO/003209, 1,1-dimethyl-2-propyn-1-yl 4-methoxybenzoate, 2-Methyl-3-butyn-2-yl 4-methoxybenzoate, 1,1-dimethyl-2-propynyl 4-methoxybenzoate
| Molecular Formula | C13H14O3 |
|---|---|
| Molecular Weight | 218.09 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 35.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 218.0943 |
| Heavy Atoms | 16 |
| Complexity | 290.0 |
Chemical Identifiers
| CAS Number | 294619-87-7 |
|---|---|
| SMILES | CC(C)(C#C)OC(=O)C1=CC=C(C=C1)OC |
| InChIKey | WRGOVRZCLGHFFF-UHFFFAOYSA-N |
Product Overview
2-Methylbut-3-yn-2-yl 4-methoxybenzoate (CAS 294619-87-7), with molecular formula C13H14O3 and molecular weight 218.09 g/mol. IUPAC: 2-methylbut-3-yn-2-yl 4-methoxybenzoate.
Chemical Property Profile of 2-Methylbut-3-yn-2-yl 4-methoxybenzoate
Property Insights of 2-Methylbut-3-yn-2-yl 4-methoxybenzoate
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Methylbut-3-yn-2-yl 4-methoxybenzoate. With a topological polar surface area (TPSA) of 35.5 Ų, 2-Methylbut-3-yn-2-yl 4-methoxybenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Methylbut-3-yn-2-yl 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 2-Methylbut-3-yn-2-yl 4-methoxybenzoate?
The CAS number of 2-Methylbut-3-yn-2-yl 4-methoxybenzoate is 294619-87-7.
What is the molecular formula of 2-Methylbut-3-yn-2-yl 4-methoxybenzoate?
The molecular formula of 2-Methylbut-3-yn-2-yl 4-methoxybenzoate is C13H14O3.
What is the molecular weight of 2-Methylbut-3-yn-2-yl 4-methoxybenzoate?
The molecular weight of 2-Methylbut-3-yn-2-yl 4-methoxybenzoate is 218.09 g/mol.
Where can I buy 2-Methylbut-3-yn-2-yl 4-methoxybenzoate?
You can request a quote for 2-Methylbut-3-yn-2-yl 4-methoxybenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Methylbut-3-yn-2-yl 4-methoxybenzoate?
Yes, KEHONG BIO provides custom synthesis services for 2-Methylbut-3-yn-2-yl 4-methoxybenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.