RefChem:239113
TL;DR: RefChem:239113 (CAS 116736-22-2) is a chemical compound with molecular formula C27H28BrClN2O3S and molecular weight 574.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
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
| Molecular Formula | C27H28BrClN2O3S |
|---|---|
| Molecular Weight | 574.07 g/mol |
| LogP | 7.051 |
| Topological Polar Surface Area | 54.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 574.0693 |
| Heavy Atoms | 35 |
| Complexity | 1311.0082 |
Chemical Identifiers
| CAS Number | 116736-22-2 |
|---|---|
| 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 |
Product Overview
RefChem:239113 (CAS 116736-22-2), with molecular formula C27H28BrClN2O3S and molecular weight 574.07 g/mol. IUPAC: ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-phenyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;hydrochloride.
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. With a topological polar surface area (TPSA) of 54.7 Ų, RefChem:239113 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:239113 has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
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 574.07 g/mol.
Where can I buy RefChem:239113?
You can request a quote for RefChem:239113 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:239113?
Yes, KEHONG BIO provides custom synthesis services for RefChem:239113 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.