PR-104A
TL;DR: PR-104A (CAS 680199-06-8) is a chemical compound with molecular formula C14H19BrN4O9S and molecular weight 498.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
Also Known As: PR-104A, PR 104A, SN 27858, 3,5-Dinitrobenzamide nitrogen mustard, EX-A11985
| Molecular Formula | C14H19BrN4O9S |
|---|---|
| Molecular Weight | 498.01 g/mol |
| LogP | 0.4026 |
| Topological Polar Surface Area | 182.22 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 12 |
| Exact Mass | 498.0056 |
| Heavy Atoms | 29 |
| Complexity | 878.0836 |
Chemical Identifiers
| CAS Number | 680199-06-8 |
|---|---|
| SMILES | CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCO |
Product Overview
PR-104A (CAS 680199-06-8), with molecular formula C14H19BrN4O9S and molecular weight 498.01 g/mol. IUPAC: 2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate.
Chemical Property Profile of PR-104A
Property Insights of PR-104A
The XLogP value of 0.4026 suggests moderate lipophilicity, balancing water solubility and membrane permeability for PR-104A. The TPSA of 182.22 Ų indicates high polarity, suggesting PR-104A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, PR-104A has 2 hydrogen bond donor(s) and 10 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 PR-104A?
The CAS number of PR-104A is 680199-06-8.
What is the molecular formula of PR-104A?
The molecular formula of PR-104A is C14H19BrN4O9S.
What is the molecular weight of PR-104A?
The molecular weight of PR-104A is 498.01 g/mol.
Where can I buy PR-104A?
You can request a quote for PR-104A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for PR-104A?
Yes, KEHONG BIO provides custom synthesis services for PR-104A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.