Ajmaline-17-ol, monochloroacetate, hydrochloride
TL;DR: Ajmaline-17-ol, monochloroacetate, hydrochloride (CAS 31081-68-2) is a chemical compound with molecular formula C22H28Cl2N2O3 and molecular weight 438.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(9R,10S,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 2-chloroacetate;hydrochloride
Also Known As: Ajmaline-17-ol, monochloroacetate, hydrochloride, Ajmalan-17(R),21alpha-diol 17-(chloroacetate) hydrochloride, EINECS 250-455-6, RefChem:317882
| Molecular Formula | C22H28Cl2N2O3 |
|---|---|
| Molecular Weight | 438.15 g/mol |
| LogP | 2.766 |
| Topological Polar Surface Area | 53.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 438.1477 |
| Heavy Atoms | 29 |
| Complexity | 691.0 |
Chemical Identifiers
| CAS Number | 31081-68-2 |
|---|---|
| SMILES | CC[C@@H]1[C@H](N2[C@H]3CC1C4[C@@H]2CC5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4OC(=O)CCl)O.Cl |
| InChIKey | HNUSYDFQYYRIHJ-GJKQNYITSA-N |
Product Overview
Ajmaline-17-ol, monochloroacetate, hydrochloride (CAS 31081-68-2), with molecular formula C22H28Cl2N2O3 and molecular weight 438.15 g/mol. IUPAC: [(9R,10S,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 2-chloroacetate;hydrochloride.
Chemical Property Profile of Ajmaline-17-ol, monochloroacetate, hydrochloride
Property Insights of Ajmaline-17-ol, monochloroacetate, hydrochloride
The XLogP value of 2.766 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ajmaline-17-ol, monochloroacetate, hydrochloride. With a topological polar surface area (TPSA) of 53.0 Ų, Ajmaline-17-ol, monochloroacetate, hydrochloride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ajmaline-17-ol, monochloroacetate, hydrochloride has 2 hydrogen bond donor(s) and 5 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 Ajmaline-17-ol, monochloroacetate, hydrochloride?
The CAS number of Ajmaline-17-ol, monochloroacetate, hydrochloride is 31081-68-2.
What is the molecular formula of Ajmaline-17-ol, monochloroacetate, hydrochloride?
The molecular formula of Ajmaline-17-ol, monochloroacetate, hydrochloride is C22H28Cl2N2O3.
What is the molecular weight of Ajmaline-17-ol, monochloroacetate, hydrochloride?
The molecular weight of Ajmaline-17-ol, monochloroacetate, hydrochloride is 438.15 g/mol.
Where can I buy Ajmaline-17-ol, monochloroacetate, hydrochloride?
You can request a quote for Ajmaline-17-ol, monochloroacetate, hydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ajmaline-17-ol, monochloroacetate, hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Ajmaline-17-ol, monochloroacetate, hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.