RefChem:349312
TL;DR: RefChem:349312 (CAS 88461-81-8) is a chemical compound with molecular formula C27H29ClN2O5S and molecular weight 528.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl-[[3-ethoxycarbonyl-1-methyl-5-(4-methylphenyl)sulfonyloxyindol-2-yl]methyl]azanium chloride
Also Known As: 1-Pentyn-3-amine,N,3-dimethyl, benzyl-[[3-ethoxycarbonyl-1-methyl-5-(4-methylphenyl)sulfonyloxyindol-2-yl]methyl]azanium chloride, Indole-3-carboxylic acid, 2-((benzylamino)methyl)-5-hydroxy-1-methyl-, ethyl ester, p-toluenesulfonate (ester), hydrochloride, INDOLE-3-CARBOXYLIC ACID, 2-((BENZYLAMINO)METHYL)-5-HYDROXY-1-METHYL-, ETHYL EST, BENZYL-[[3-ETHOXYCARBONYL-1-METHYL-5-(4-METHYLPHENYL)SULFONYLOXY-INDOL-2-YL]METHYL]AZANIUM CHLORIDE
| Molecular Formula | C27H29ClN2O5S |
|---|---|
| Molecular Weight | 528.15 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 99.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 10 |
| Exact Mass | 528.14856 |
| Heavy Atoms | 36 |
| Complexity | 786.0 |
Chemical Identifiers
| CAS Number | 88461-81-8 |
|---|---|
| SMILES | CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C)C[NH2+]CC4=CC=CC=C4.[Cl-] |
| InChIKey | HEFLRNDVJVOIDB-UHFFFAOYSA-N |
Product Overview
RefChem:349312 (CAS 88461-81-8), with molecular formula C27H29ClN2O5S and molecular weight 528.15 g/mol. IUPAC: benzyl-[[3-ethoxycarbonyl-1-methyl-5-(4-methylphenyl)sulfonyloxyindol-2-yl]methyl]azanium chloride.
Chemical Property Profile of RefChem:349312
Property Insights of RefChem:349312
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:349312. The TPSA of 99.6 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:349312. Following Lipinski's Rule of Five, RefChem:349312 has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:349312?
The CAS number of RefChem:349312 is 88461-81-8.
What is the molecular formula of RefChem:349312?
The molecular formula of RefChem:349312 is C27H29ClN2O5S.
What is the molecular weight of RefChem:349312?
The molecular weight of RefChem:349312 is 528.15 g/mol.
Where can I buy RefChem:349312?
You can request a quote for RefChem:349312 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:349312?
Yes, KEHONG BIO provides custom synthesis services for RefChem:349312 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.