GR 89696 (fumarate)
TL;DR: GR 89696 (fumarate) (CAS 126766-32-3) is a chemical compound with molecular formula C23H29Cl2N3O7 and molecular weight 529.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
Also Known As: GR 89696 fumarate, Fentanyl isothiocyanate, GR 89696 (fumarate), GR 89696, butenedioic acid; methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
| Molecular Formula | C23H29Cl2N3O7 |
|---|---|
| Molecular Weight | 529.14 g/mol |
| LogP | 2.6227 |
| Topological Polar Surface Area | 128.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 529.13824 |
| Heavy Atoms | 35 |
| Complexity | 649.0 |
Chemical Identifiers
| CAS Number | 126766-32-3 |
|---|---|
| SMILES | COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl.C(=CC(=O)O)C(=O)O |
| InChIKey | ABTNETSDXZBJTE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
GR 89696 (fumarate) (CAS 126766-32-3), with molecular formula C23H29Cl2N3O7 and molecular weight 529.14 g/mol. IUPAC: but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate.
Chemical Property Profile of GR 89696 (fumarate)
Property Insights of GR 89696 (fumarate)
The XLogP value of 2.6227 suggests moderate lipophilicity, balancing water solubility and membrane permeability for GR 89696 (fumarate). The TPSA of 128.0 Ų falls within the moderate polarity range, balancing permeability and solubility for GR 89696 (fumarate). Following Lipinski's Rule of Five, GR 89696 (fumarate) has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of GR 89696 (fumarate)?
The CAS number of GR 89696 (fumarate) is 126766-32-3.
What is the molecular formula of GR 89696 (fumarate)?
The molecular formula of GR 89696 (fumarate) is C23H29Cl2N3O7.
What is the molecular weight of GR 89696 (fumarate)?
The molecular weight of GR 89696 (fumarate) is 529.14 g/mol.
Where can I buy GR 89696 (fumarate)?
You can request a quote for GR 89696 (fumarate) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for GR 89696 (fumarate)?
Yes, KEHONG BIO provides custom synthesis services for GR 89696 (fumarate) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.