3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid 4-nitrophenyl ester
TL;DR: 3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid 4-nitrophenyl ester (CAS 76785-49-4) is a chemical compound with molecular formula C13H14BrNO7S and molecular weight 406.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-nitrophenyl) 3-(4-bromo-3-oxobutyl)sulfonylpropanoate
Also Known As: BSPNP, 3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid 4-nitrophenyl ester, (4-nitrophenyl) 3-(4-bromo-3-oxobutyl)sulfonylpropanoate, 3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid-4-nitrophenyl ester, 4-Nitrophenyl 3-(4-bromo-3-oxobutane-1-sulfonyl)propanoate
| Molecular Formula | C13H14BrNO7S |
|---|---|
| Molecular Weight | 406.97 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 132.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 406.96744 |
| Heavy Atoms | 23 |
| Complexity | 530.0 |
Chemical Identifiers
| CAS Number | 76785-49-4 |
|---|---|
| SMILES | C1=CC(=CC=C1[N+](=O)[O-])OC(=O)CCS(=O)(=O)CCC(=O)CBr |
| InChIKey | GTTBHZGHAWBRMQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid 4-nitrophenyl ester (CAS 76785-49-4), with molecular formula C13H14BrNO7S and molecular weight 406.97 g/mol. IUPAC: (4-nitrophenyl) 3-(4-bromo-3-oxobutyl)sulfonylpropanoate.
Chemical Property Profile of 3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid 4-nitrophenyl ester
Property Insights of 3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid 4-nitrophenyl ester
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid 4-nitrophenyl ester. The TPSA of 132.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid 4-nitrophenyl ester. Following Lipinski's Rule of Five, 3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid 4-nitrophenyl ester has 0 hydrogen bond donor(s) and 7 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 3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid 4-nitrophenyl ester?
The CAS number of 3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid 4-nitrophenyl ester is 76785-49-4.
What is the molecular formula of 3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid 4-nitrophenyl ester?
The molecular formula of 3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid 4-nitrophenyl ester is C13H14BrNO7S.
What is the molecular weight of 3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid 4-nitrophenyl ester?
The molecular weight of 3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid 4-nitrophenyl ester is 406.97 g/mol.
Where can I buy 3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid 4-nitrophenyl ester?
You can request a quote for 3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid 4-nitrophenyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid 4-nitrophenyl ester?
Yes, KEHONG BIO provides custom synthesis services for 3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid 4-nitrophenyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.