DISCONTINUED
TL;DR: DISCONTINUED (CAS 1041009-91-9) is a chemical compound with molecular formula C16H21N3O8S2 and molecular weight 447.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(pyridin-2-yldisulfanyl)propanoic acid
Also Known As: DISCONTINUED, 3,6-Biscarboxymethyl-3,6-diaza-2-methyldithio-(2-pyridyl)octane-1,8-dicarboxylic Acid, 2,2'-((2-((1-Carboxy-2-(pyridin-2-yldisulfaneyl)ethyl)(carboxymethyl)amino)ethyl)azanediyl)diacetic acid, 2-[2-(bis(carboxymethyl)amino)ethyl-(carboxymethyl)amino]-3-pyridin-2-yldisulfanyl-propanoic Acid, 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(pyridin-2-yldisulfanyl)propanoic acid
| Molecular Formula | C16H21N3O8S2 |
|---|---|
| Molecular Weight | 447.08 g/mol |
| LogP | 0.1329 |
| Topological Polar Surface Area | 168.57 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 15 |
| Exact Mass | 447.077 |
| Heavy Atoms | 29 |
| Complexity | 690.6651 |
Chemical Identifiers
| CAS Number | 1041009-91-9 |
|---|---|
| SMILES | C1=CC=NC(=C1)SSCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O |
Product Overview
DISCONTINUED (CAS 1041009-91-9), with molecular formula C16H21N3O8S2 and molecular weight 447.08 g/mol. IUPAC: 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(pyridin-2-yldisulfanyl)propanoic acid.
Chemical Property Profile of DISCONTINUED
Property Insights of DISCONTINUED
The XLogP value of 0.1329 suggests moderate lipophilicity, balancing water solubility and membrane permeability for DISCONTINUED. The TPSA of 168.57 Ų indicates high polarity, suggesting DISCONTINUED may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, DISCONTINUED has 4 hydrogen bond donor(s) and 9 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 DISCONTINUED?
The CAS number of DISCONTINUED is 1041009-91-9.
What is the molecular formula of DISCONTINUED?
The molecular formula of DISCONTINUED is C16H21N3O8S2.
What is the molecular weight of DISCONTINUED?
The molecular weight of DISCONTINUED is 447.08 g/mol.
Where can I buy DISCONTINUED?
You can request a quote for DISCONTINUED directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for DISCONTINUED?
Yes, KEHONG BIO provides custom synthesis services for DISCONTINUED and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.