Atracurium
TL;DR: Atracurium (CAS 64228-79-1) is a chemical compound with molecular formula C53H72N2O12+2 and molecular weight 928.51 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
Also Known As: Atracurium, Tracrium, Atracurium ion, Atracurium besilate, Atracurium cation
| Molecular Formula | C53H72N2O12+2 |
|---|---|
| Molecular Weight | 928.51 g/mol |
| LogP | 7.9 |
| Topological Polar Surface Area | 126.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 26 |
| Exact Mass | 928.50854 |
| Heavy Atoms | 67 |
| Complexity | 1390.0 |
| Melting Point | 185 - 194 °C |
| Solubility | 2.32e-05 g/L |
Chemical Identifiers
| CAS Number | 64228-79-1 |
|---|---|
| SMILES | C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C |
| InChIKey | YXSLJKQTIDHPOT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Atracurium (CAS 64228-79-1), with molecular formula C53H72N2O12+2 and molecular weight 928.51 g/mol. IUPAC: 5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate.
Chemical Property Profile of Atracurium
Property Insights of Atracurium
The XLogP value of 7.9 indicates that Atracurium is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 126.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Atracurium. Following Lipinski's Rule of Five, Atracurium has 0 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Atracurium?
The CAS number of Atracurium is 64228-79-1.
What is the molecular formula of Atracurium?
The molecular formula of Atracurium is C53H72N2O12+2.
What is the molecular weight of Atracurium?
The molecular weight of Atracurium is 928.51 g/mol.
Where can I buy Atracurium?
You can request a quote for Atracurium directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Atracurium?
Yes, KEHONG BIO provides custom synthesis services for Atracurium and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.