RefChem:1065444
TL;DR: RefChem:1065444 (CAS 37528-72-6) is a chemical compound with molecular formula C25H32ClNO5 and molecular weight 461.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-2-methyl-2H-isoquinolin-2-ium-3-one chloride
Also Known As: 3(2H)-Isoquinolinone, 1-((3,4-diethoxyphenyl)methyl)-6,7-diethoxy-2-methyl-, hydrochloride, 6,7-Diethoxy-1-(3,4-diethoxybenzyl)-2-methyl-3(2H)-isoquinolone hydrochloride, 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-2-methyl-2H-isoquinolin-2-ium-3-one chloride, RefChem:1065444
| Molecular Formula | C25H32ClNO5 |
|---|---|
| Molecular Weight | 461.20 g/mol |
| LogP | -1.53 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 10 |
| Exact Mass | 461.1969 |
| Heavy Atoms | 32 |
| Complexity | 779.0 |
Chemical Identifiers
| CAS Number | 37528-72-6 |
|---|---|
| SMILES | CCOC1=C(C=C(C=C1)CC2=C3C=C(C(=CC3=CC(=O)[NH+]2C)OCC)OCC)OCC.[Cl-] |
| InChIKey | LNODWMPGDTYCQO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
RefChem:1065444 (CAS 37528-72-6), with molecular formula C25H32ClNO5 and molecular weight 461.20 g/mol. IUPAC: 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-2-methyl-2H-isoquinolin-2-ium-3-one chloride.
Chemical Property Profile of RefChem:1065444
Property Insights of RefChem:1065444
The XLogP value of -1.53 indicates that RefChem:1065444 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 58.4 Ų, RefChem:1065444 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:1065444 has 1 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 RefChem:1065444?
The CAS number of RefChem:1065444 is 37528-72-6.
What is the molecular formula of RefChem:1065444?
The molecular formula of RefChem:1065444 is C25H32ClNO5.
What is the molecular weight of RefChem:1065444?
The molecular weight of RefChem:1065444 is 461.20 g/mol.
Where can I buy RefChem:1065444?
You can request a quote for RefChem:1065444 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1065444?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1065444 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.