RefChem:239113
TL;DR: RefChem:239113 (CAS 116736-22-2) is a chemical compound with molecular formula C27H28BrClN2O3S and molecular weight 574.0693 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-phenyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;hydrochloride
Also Known As: 1H-Indole-3-carboxylic acid, 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-phenyl-2-((phenylthio)methyl)-, ethyl ester, monohydrochloride, ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-phenyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;hydrochloride, Ethyl 6-Bromo-4-((dimethylamino)methyl)-5-hydroxy-1-phenyl-2-((phenylthio)methyl)-1H-indole-3-carboxylate, ethyl 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-phenyl-2-((phenylthio)methyl)-1H-indole-3-carboxylate hydrochloride, ethyl 6-bromo-4-(dimethylaminomethyl)-5-hydroxy-1-phenyl-2-(phenylsulfanylmethyl)indole-3-carboxylate hydrochloride
Technical Specifications
| Molecular Formula | C27H28BrClN2O3S |
| Molecular Weight | 574.0693 g/mol |
| XLogP | 7.051 |
| Topological Polar Surface Area (TPSA) | 80.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 574.0693 Da |
| Heavy Atoms | 35 |
| Complexity | 656.0 |
| SMILES | CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C3=CC=CC=C3)CSC4=CC=CC=C4.Cl |
| InChIKey | BISSVKKTJONYIK-UHFFFAOYSA-N |
Chemical Property Profile of RefChem:239113
Property Insights of RefChem:239113
The XLogP value of 7.051 indicates that RefChem:239113 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 80.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:239113. Following Lipinski's Rule of Five, RefChem:239113 has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of RefChem:239113?
The CAS number of RefChem:239113 is 116736-22-2.
What is the molecular formula of RefChem:239113?
The molecular formula of RefChem:239113 is C27H28BrClN2O3S.
What is the molecular weight of RefChem:239113?
The molecular weight of RefChem:239113 is 574.0693 g/mol.
Where can I buy RefChem:239113?
You can request a quote for RefChem:239113 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for RefChem:239113?
Yes, CoreyChem provides custom synthesis services for RefChem:239113 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.