Pent-1-yn-3-yl 4-nitrobenzoate
TL;DR: Pent-1-yn-3-yl 4-nitrobenzoate (CAS 42969-25-5) 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.
pent-1-yn-3-yl 4-nitrobenzoate
Also Known As: pent-1-yn-3-yl 4-nitrobenzoate
| Molecular Formula | C12H11NO4 |
|---|---|
| Molecular Weight | 233.07 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 233.0688 |
| Heavy Atoms | 17 |
| Complexity | 330.0 |
Chemical Identifiers
| CAS Number | 42969-25-5 |
|---|---|
| SMILES | CCC(C#C)OC(=O)C1=CC=C(C=C1)[N+](=O)[O-] |
| InChIKey | PRSYUBVPOLNXEC-UHFFFAOYSA-N |
Product Overview
Pent-1-yn-3-yl 4-nitrobenzoate (CAS 42969-25-5), with molecular formula C12H11NO4 and molecular weight 233.07 g/mol. IUPAC: pent-1-yn-3-yl 4-nitrobenzoate.
Chemical Property Profile of Pent-1-yn-3-yl 4-nitrobenzoate
Property Insights of Pent-1-yn-3-yl 4-nitrobenzoate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Pent-1-yn-3-yl 4-nitrobenzoate. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Pent-1-yn-3-yl 4-nitrobenzoate. Following Lipinski's Rule of Five, Pent-1-yn-3-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 Pent-1-yn-3-yl 4-nitrobenzoate?
The CAS number of Pent-1-yn-3-yl 4-nitrobenzoate is 42969-25-5.
What is the molecular formula of Pent-1-yn-3-yl 4-nitrobenzoate?
The molecular formula of Pent-1-yn-3-yl 4-nitrobenzoate is C12H11NO4.
What is the molecular weight of Pent-1-yn-3-yl 4-nitrobenzoate?
The molecular weight of Pent-1-yn-3-yl 4-nitrobenzoate is 233.07 g/mol.
Where can I buy Pent-1-yn-3-yl 4-nitrobenzoate?
You can request a quote for Pent-1-yn-3-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 Pent-1-yn-3-yl 4-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Pent-1-yn-3-yl 4-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.