药水苏碱
TL;DR: 药水苏碱 (CAS 5460-49-1) is a chemical compound with molecular formula C7H13NO3 and molecular weight 159.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
药水苏碱
(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
Also Known As: Betonicine, Achillein, Achilleine, (-)-Betonicine, Betonicin
| Molecular Formula | C7H13NO3 |
|---|---|
| Molecular Weight | 159.09 g/mol |
| LogP | 0.1 |
| Topological Polar Surface Area | 60.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 159.08954 |
| Heavy Atoms | 11 |
| Complexity | 173.0 |
| Melting Point | 252 °C |
Chemical Identifiers
| CAS Number | 5460-49-1 |
|---|---|
| SMILES | C[N+]1(C[C@@H](C[C@H]1C(=O)[O-])O)C |
| InChIKey | MUNWAHDYFVYIKH-RITPCOANSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
药水苏碱 (CAS 5460-49-1), with molecular formula C7H13NO3 and molecular weight 159.09 g/mol. IUPAC: (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate.
Chemical Property Profile of 药水苏碱
Property Insights of 药水苏碱
The XLogP value of 0.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 药水苏碱. The TPSA of 60.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 药水苏碱. Following Lipinski's Rule of Five, 药水苏碱 has 1 hydrogen bond donor(s) and 3 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 药水苏碱?
The CAS number of 药水苏碱 is 5460-49-1.
What is the molecular formula of 药水苏碱?
The molecular formula of 药水苏碱 is C7H13NO3.
What is the molecular weight of 药水苏碱?
The molecular weight of 药水苏碱 is 159.09 g/mol.
Where can I buy 药水苏碱?
You can request a quote for 药水苏碱 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 药水苏碱?
Yes, KEHONG BIO provides custom synthesis services for 药水苏碱 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.