Diethyl 2-isothiocyanatoglutarate
TL;DR: Diethyl 2-isothiocyanatoglutarate (CAS 17126-63-5) is a chemical compound with molecular formula C10H15NO4S and molecular weight 245.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 2-isothiocyanatopentanedioate
Also Known As: Diethyl 2-isothiocyanatoglutarate, Diethyl 2-isothiocyanatopentanedioate, Diethyl 2-isothiocyantoglutarate, diethyl l-2-isothiocyanatoglutarate, DiethylL-2-isothiocyanatoglutarate
| Molecular Formula | C10H15NO4S |
|---|---|
| Molecular Weight | 245.07 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 97.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 9 |
| Exact Mass | 245.07217 |
| Heavy Atoms | 16 |
| Complexity | 287.0 |
Chemical Identifiers
| CAS Number | 17126-63-5 |
|---|---|
| SMILES | CCOC(=O)CCC(C(=O)OCC)N=C=S |
| InChIKey | BEIMBFWLTYKYLU-UHFFFAOYSA-N |
Product Overview
Diethyl 2-isothiocyanatoglutarate (CAS 17126-63-5), with molecular formula C10H15NO4S and molecular weight 245.07 g/mol. IUPAC: diethyl 2-isothiocyanatopentanedioate.
Chemical Property Profile of Diethyl 2-isothiocyanatoglutarate
Property Insights of Diethyl 2-isothiocyanatoglutarate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl 2-isothiocyanatoglutarate. The TPSA of 97.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Diethyl 2-isothiocyanatoglutarate. Following Lipinski's Rule of Five, Diethyl 2-isothiocyanatoglutarate has 0 hydrogen bond donor(s) and 6 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 Diethyl 2-isothiocyanatoglutarate?
The CAS number of Diethyl 2-isothiocyanatoglutarate is 17126-63-5.
What is the molecular formula of Diethyl 2-isothiocyanatoglutarate?
The molecular formula of Diethyl 2-isothiocyanatoglutarate is C10H15NO4S.
What is the molecular weight of Diethyl 2-isothiocyanatoglutarate?
The molecular weight of Diethyl 2-isothiocyanatoglutarate is 245.07 g/mol.
Where can I buy Diethyl 2-isothiocyanatoglutarate?
You can request a quote for Diethyl 2-isothiocyanatoglutarate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl 2-isothiocyanatoglutarate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl 2-isothiocyanatoglutarate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.