RefChem:305392
TL;DR: RefChem:305392 (CAS 41734-64-9) is a chemical compound with molecular formula C21H27ClN2O4 and molecular weight 406.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloro-5-(2-pyrrolidin-1-ium-1-ylethyl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole;2-hydroxy-2-oxoacetate
Also Known As: 5H-Cyclohept(b)indole, 6,7,8,9,10-pentahydro-2-chloro-5-(2-pyrrolidinoethyl)-, oxalate, 6,7,8,9,10-Pentahydro-2-chloro-5-(2-pyrrolidinoethyl)-5H-cyclohept(b)indole oxalate, 2-chloro-5-(2-pyrrolidin-1-ium-1-ylethyl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole; 2-hydroxy-2-oxoacetate, 1-[2-(2-Chloro-7,8,9,10-tetrahydrocyclohepta[b]indol-5(6H)-yl)ethyl]pyrrolidin-1-ium hydrogen ethanedioate, Cyclohept[b]indole, 2-chloro-5,6,7,8,9,10-hexahydro-5-[2-(1-pyrrolidinyl)ethyl]-, ethanedioate (1:1)
| Molecular Formula | C21H27ClN2O4 |
|---|---|
| Molecular Weight | 406.17 g/mol |
| LogP | 1.06 |
| Topological Polar Surface Area | 86.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 406.16592 |
| Heavy Atoms | 28 |
| Complexity | 446.0 |
Chemical Identifiers
| CAS Number | 41734-64-9 |
|---|---|
| SMILES | C1CCC2=C(CC1)N(C3=C2C=C(C=C3)Cl)CC[NH+]4CCCC4.C(=O)(C(=O)[O-])O |
| InChIKey | MIIYVLOYDITEFL-UHFFFAOYSA-N |
Product Overview
RefChem:305392 (CAS 41734-64-9), with molecular formula C21H27ClN2O4 and molecular weight 406.17 g/mol. IUPAC: 2-chloro-5-(2-pyrrolidin-1-ium-1-ylethyl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole;2-hydroxy-2-oxoacetate.
Chemical Property Profile of RefChem:305392
Property Insights of RefChem:305392
The XLogP value of 1.06 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:305392. The TPSA of 86.8 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:305392. Following Lipinski's Rule of Five, RefChem:305392 has 2 hydrogen bond donor(s) and 4 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 RefChem:305392?
The CAS number of RefChem:305392 is 41734-64-9.
What is the molecular formula of RefChem:305392?
The molecular formula of RefChem:305392 is C21H27ClN2O4.
What is the molecular weight of RefChem:305392?
The molecular weight of RefChem:305392 is 406.17 g/mol.
Where can I buy RefChem:305392?
You can request a quote for RefChem:305392 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:305392?
Yes, KEHONG BIO provides custom synthesis services for RefChem:305392 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.