3-Bacap
TL;DR: 3-Bacap (CAS 95610-68-7) is a chemical compound with molecular formula C13H13BrCl2N2O6 and molecular weight 441.93 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-bromoacetate
Also Known As: 3-Bacap, 3-(Bromoacetyl)chloramphenicol, [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-bromoacetate, Acetic acid, bromo-, 2-((dichloroacetyl)amino)-3-hydroxy-3-(4-nitrophenyl)propyl ester, (R-(R*,R*))-, N-[(1R,2R)-3-[(Bromoacetyl)oxy]-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]di(chloro)ethanimidic acid
| Molecular Formula | C13H13BrCl2N2O6 |
|---|---|
| Molecular Weight | 441.93 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 121.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 441.9334 |
| Heavy Atoms | 24 |
| Complexity | 454.0 |
Chemical Identifiers
| CAS Number | 95610-68-7 |
|---|---|
| SMILES | C1=CC(=CC=C1[C@H]([C@@H](COC(=O)CBr)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] |
| InChIKey | NOHAVVOMYSMIKP-MWLCHTKSSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Bacap (CAS 95610-68-7), with molecular formula C13H13BrCl2N2O6 and molecular weight 441.93 g/mol. IUPAC: [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-bromoacetate.
Chemical Property Profile of 3-Bacap
Property Insights of 3-Bacap
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Bacap. The TPSA of 121.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Bacap. Following Lipinski's Rule of Five, 3-Bacap has 2 hydrogen bond donor(s) and 6 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-Bacap?
The CAS number of 3-Bacap is 95610-68-7.
What is the molecular formula of 3-Bacap?
The molecular formula of 3-Bacap is C13H13BrCl2N2O6.
What is the molecular weight of 3-Bacap?
The molecular weight of 3-Bacap is 441.93 g/mol.
Where can I buy 3-Bacap?
You can request a quote for 3-Bacap directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Bacap?
Yes, KEHONG BIO provides custom synthesis services for 3-Bacap and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.