苦味酸磺酸氯亚胺
TL;DR: 苦味酸磺酸氯亚胺 (CAS 547-95-5) is a chemical compound with molecular formula C11H13ClN4O9S and molecular weight 412.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
苦味酸磺酸氯亚胺
1-(3-chloropropyl)aziridin-1-ium;2,4,6-trinitrobenzenesulfonate
Also Known As: Chlorimine picryl sulfonate, Methyl-beta-chloroethyl-ethylenimonium picrylsulfonate, 1-Methyl-1-(beta-chloroethyl)ethylenimonium picrylsulfonate, 1-(2-Chloroethyl)-1-methylaziridinium 2,4,6-trinitrobenzenesulfonate, Aziridinium, 1-(2-chloroethyl)-1-methyl-, 2,4,6-trinitrobenzenesulfonate
| Molecular Formula | C11H13ClN4O9S |
|---|---|
| Molecular Weight | 412.01 g/mol |
| LogP | -0.17 |
| Topological Polar Surface Area | 207.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 3 |
| Exact Mass | 412.0092 |
| Heavy Atoms | 26 |
| Complexity | 509.0 |
Chemical Identifiers
| CAS Number | 547-95-5 |
|---|---|
| SMILES | C1C[NH+]1CCCCl.C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | CODNXQDQAPZBMO-UHFFFAOYSA-N |
Product Overview
苦味酸磺酸氯亚胺 (CAS 547-95-5), with molecular formula C11H13ClN4O9S and molecular weight 412.01 g/mol. IUPAC: 1-(3-chloropropyl)aziridin-1-ium;2,4,6-trinitrobenzenesulfonate.
Chemical Property Profile of 苦味酸磺酸氯亚胺
Property Insights of 苦味酸磺酸氯亚胺
The XLogP value of -0.17 indicates that 苦味酸磺酸氯亚胺 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 207.0 Ų indicates high polarity, suggesting 苦味酸磺酸氯亚胺 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 苦味酸磺酸氯亚胺 has 1 hydrogen bond donor(s) and 9 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 苦味酸磺酸氯亚胺?
The CAS number of 苦味酸磺酸氯亚胺 is 547-95-5.
What is the molecular formula of 苦味酸磺酸氯亚胺?
The molecular formula of 苦味酸磺酸氯亚胺 is C11H13ClN4O9S.
What is the molecular weight of 苦味酸磺酸氯亚胺?
The molecular weight of 苦味酸磺酸氯亚胺 is 412.01 g/mol.
Where can I buy 苦味酸磺酸氯亚胺?
You can request a quote for 苦味酸磺酸氯亚胺 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 苦味酸磺酸氯亚胺?
Yes, KEHONG BIO provides custom synthesis services for 苦味酸磺酸氯亚胺 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.