4-Nitrobenzoic acid, but-3-yn-2-yl ester
TL;DR: 4-Nitrobenzoic acid, but-3-yn-2-yl ester (CAS 99972-67-5) is a chemical compound with molecular formula C11H9NO4 and molecular weight 219.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
but-3-yn-2-yl 4-nitrobenzoate
Also Known As: but-3-yn-2-yl 4-nitrobenzoate, 4-Nitrobenzoic acid, but-3-yn-2-yl ester, 3-Butyn-2-ol, 2-(4-nitrobenzoate), J2.319.450C, 4-Nitrobenzoic acid 1-methyl-2-propynyl ester
| Molecular Formula | C11H9NO4 |
|---|---|
| Molecular Weight | 219.05 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 219.05316 |
| Heavy Atoms | 16 |
| Complexity | 317.0 |
Chemical Identifiers
| CAS Number | 99972-67-5 |
|---|---|
| SMILES | CC(C#C)OC(=O)C1=CC=C(C=C1)[N+](=O)[O-] |
| InChIKey | PLOONFHELCAORZ-UHFFFAOYSA-N |
Product Overview
4-Nitrobenzoic acid, but-3-yn-2-yl ester (CAS 99972-67-5), with molecular formula C11H9NO4 and molecular weight 219.05 g/mol. IUPAC: but-3-yn-2-yl 4-nitrobenzoate.
Chemical Property Profile of 4-Nitrobenzoic acid, but-3-yn-2-yl ester
Property Insights of 4-Nitrobenzoic acid, but-3-yn-2-yl ester
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Nitrobenzoic acid, but-3-yn-2-yl ester. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Nitrobenzoic acid, but-3-yn-2-yl ester. Following Lipinski's Rule of Five, 4-Nitrobenzoic acid, but-3-yn-2-yl ester 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 4-Nitrobenzoic acid, but-3-yn-2-yl ester?
The CAS number of 4-Nitrobenzoic acid, but-3-yn-2-yl ester is 99972-67-5.
What is the molecular formula of 4-Nitrobenzoic acid, but-3-yn-2-yl ester?
The molecular formula of 4-Nitrobenzoic acid, but-3-yn-2-yl ester is C11H9NO4.
What is the molecular weight of 4-Nitrobenzoic acid, but-3-yn-2-yl ester?
The molecular weight of 4-Nitrobenzoic acid, but-3-yn-2-yl ester is 219.05 g/mol.
Where can I buy 4-Nitrobenzoic acid, but-3-yn-2-yl ester?
You can request a quote for 4-Nitrobenzoic acid, but-3-yn-2-yl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Nitrobenzoic acid, but-3-yn-2-yl ester?
Yes, KEHONG BIO provides custom synthesis services for 4-Nitrobenzoic acid, but-3-yn-2-yl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.