2-Methyl-3-butyn-2-YL 4-nitrobenzoate
TL;DR: 2-Methyl-3-butyn-2-YL 4-nitrobenzoate (CAS 42969-18-6) is a chemical compound with molecular formula C12H11NO4 and molecular weight 233.07 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-nitrobenzoate
Also Known As: 2-methylbut-3-yn-2-yl 4-nitrobenzoate, 2-METHYL-3-BUTYN-2-YL 4-NITROBENZOATE, J1.338.494K, 4-Nitrobenzoic acid 1,1-dimethyl-2-propynyl ester, 665-021-5
| Molecular Formula | C12H11NO4 |
|---|---|
| Molecular Weight | 233.07 g/mol |
| LogP | 2.1634 |
| Topological Polar Surface Area | 69.44 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 233.0688 |
| Heavy Atoms | 17 |
| Complexity | 482.22226 |
Chemical Identifiers
| CAS Number | 42969-18-6 |
|---|---|
| SMILES | CC(C)(C#C)OC(=O)C1=CC=C(C=C1)[N+](=O)[O-] |
Product Overview
2-Methyl-3-butyn-2-YL 4-nitrobenzoate (CAS 42969-18-6), with molecular formula C12H11NO4 and molecular weight 233.07 g/mol. IUPAC: 2-methylbut-3-yn-2-yl 4-nitrobenzoate.
Chemical Property Profile of 2-Methyl-3-butyn-2-YL 4-nitrobenzoate
Property Insights of 2-Methyl-3-butyn-2-YL 4-nitrobenzoate
The XLogP value of 2.1634 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Methyl-3-butyn-2-YL 4-nitrobenzoate. The TPSA of 69.44 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Methyl-3-butyn-2-YL 4-nitrobenzoate. Following Lipinski's Rule of Five, 2-Methyl-3-butyn-2-YL 4-nitrobenzoate has 0 hydrogen bond donor(s) and 4 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-Methyl-3-butyn-2-YL 4-nitrobenzoate?
The CAS number of 2-Methyl-3-butyn-2-YL 4-nitrobenzoate is 42969-18-6.
What is the molecular formula of 2-Methyl-3-butyn-2-YL 4-nitrobenzoate?
The molecular formula of 2-Methyl-3-butyn-2-YL 4-nitrobenzoate is C12H11NO4.
What is the molecular weight of 2-Methyl-3-butyn-2-YL 4-nitrobenzoate?
The molecular weight of 2-Methyl-3-butyn-2-YL 4-nitrobenzoate is 233.07 g/mol.
Where can I buy 2-Methyl-3-butyn-2-YL 4-nitrobenzoate?
You can request a quote for 2-Methyl-3-butyn-2-YL 4-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Methyl-3-butyn-2-YL 4-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 2-Methyl-3-butyn-2-YL 4-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.