Isopropyl 4-(4-nitrophenyl)butyrate
TL;DR: Isopropyl 4-(4-nitrophenyl)butyrate (CAS 94086-76-7) is a chemical compound with molecular formula C13H17NO4 and molecular weight 251.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 4-(4-nitrophenyl)butanoate
Also Known As: isopropyl4- butyrate, Isopropyl 4-(4-nitrophenyl)butyrate, EINECS 301-866-5, propan-2-yl 4-(4-nitrophenyl)butanoate, 1-METHYLETHYL 4-NITROBENZENEBUTANOATE
| Molecular Formula | C13H17NO4 |
|---|---|
| Molecular Weight | 251.12 g/mol |
| LogP | 2.8691 |
| Topological Polar Surface Area | 69.44 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 251.11575 |
| Heavy Atoms | 18 |
| Complexity | 411.50436 |
Chemical Identifiers
| CAS Number | 94086-76-7 |
|---|---|
| SMILES | CC(C)OC(=O)CCCC1=CC=C(C=C1)[N+](=O)[O-] |
Product Overview
Isopropyl 4-(4-nitrophenyl)butyrate (CAS 94086-76-7), with molecular formula C13H17NO4 and molecular weight 251.12 g/mol. IUPAC: propan-2-yl 4-(4-nitrophenyl)butanoate.
Chemical Property Profile of Isopropyl 4-(4-nitrophenyl)butyrate
Property Insights of Isopropyl 4-(4-nitrophenyl)butyrate
The XLogP value of 2.8691 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isopropyl 4-(4-nitrophenyl)butyrate. The TPSA of 69.44 Ų falls within the moderate polarity range, balancing permeability and solubility for Isopropyl 4-(4-nitrophenyl)butyrate. Following Lipinski's Rule of Five, Isopropyl 4-(4-nitrophenyl)butyrate 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 Isopropyl 4-(4-nitrophenyl)butyrate?
The CAS number of Isopropyl 4-(4-nitrophenyl)butyrate is 94086-76-7.
What is the molecular formula of Isopropyl 4-(4-nitrophenyl)butyrate?
The molecular formula of Isopropyl 4-(4-nitrophenyl)butyrate is C13H17NO4.
What is the molecular weight of Isopropyl 4-(4-nitrophenyl)butyrate?
The molecular weight of Isopropyl 4-(4-nitrophenyl)butyrate is 251.12 g/mol.
Where can I buy Isopropyl 4-(4-nitrophenyl)butyrate?
You can request a quote for Isopropyl 4-(4-nitrophenyl)butyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopropyl 4-(4-nitrophenyl)butyrate?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl 4-(4-nitrophenyl)butyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.