RefChem:1063813
TL;DR: RefChem:1063813 (CAS 57464-36-5) is a chemical compound with molecular formula C20H30ClNO5 and molecular weight 399.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(6S)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-6-yl] 3,4,5-trimethoxybenzoate chloride
Also Known As: cis-2-Methyl-6-(3,4,5-trimethoxybenzoyloxy)decahydroisoquinoline hydrochloride, cis-Decahydro-2-methyl-6-isoquinolinol 3,4,5-trimethoxybenzoate hydrochloride, 6-Isoquinolinol, decahydro-2-methyl-, 3,4,5-trimethoxybenzoate, hydrochloride, (Z)-, Benzoic acid, 3,4,5-trimethoxy-, decahydro-2-methylisoquinolin-6-yl ester, hydrochloride cis, [(6S)-2-Methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-6-yl]3,4,5-trimethoxybenzoate chloride
| Molecular Formula | C20H30ClNO5 |
|---|---|
| Molecular Weight | 399.18 g/mol |
| LogP | -1.42 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 399.18124 |
| Heavy Atoms | 27 |
| Complexity | 459.0 |
Chemical Identifiers
| CAS Number | 57464-36-5 |
|---|---|
| SMILES | C[NH+]1CCC2C[C@H](CCC2C1)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Cl-] |
| InChIKey | MGULVNWJHKOYIJ-ZKMYOKSESA-N |
Product Overview
RefChem:1063813 (CAS 57464-36-5), with molecular formula C20H30ClNO5 and molecular weight 399.18 g/mol. IUPAC: [(6S)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-6-yl] 3,4,5-trimethoxybenzoate chloride.
Chemical Property Profile of RefChem:1063813
Property Insights of RefChem:1063813
The XLogP value of -1.42 indicates that RefChem:1063813 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:1063813 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:1063813 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:1063813?
The CAS number of RefChem:1063813 is 57464-36-5.
What is the molecular formula of RefChem:1063813?
The molecular formula of RefChem:1063813 is C20H30ClNO5.
What is the molecular weight of RefChem:1063813?
The molecular weight of RefChem:1063813 is 399.18 g/mol.
Where can I buy RefChem:1063813?
You can request a quote for RefChem:1063813 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1063813?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1063813 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.