RefChem:1079012
TL;DR: RefChem:1079012 (CAS 4512-87-2) is a chemical compound with molecular formula C21H32BrNO5 and molecular weight 457.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide
Also Known As: Benzoic acid, 3,4,5-trimethoxy-, 2-ethyldecahydro-5-isoquinolyl ester, hydrobromide, 5-(3,4,5-Trimethoxybenzoyloxy)-2-ethyl-decahydroisoquinoline hydrobromide, 5-Isoquinolinol, decahydro-2-ethyl-, 3,4,5-trimethoxybenzoate, hydrobromide, Decahydro-2-ethyl-5-hydroxyisoquinoline, 3,4,5-trimethoxybenzoate, hydrobromide, (2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-yl)3,4,5-trimethoxybenzoate bromide
| Molecular Formula | C21H32BrNO5 |
|---|---|
| Molecular Weight | 457.15 g/mol |
| LogP | -1.03 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 457.1464 |
| Heavy Atoms | 28 |
| Complexity | 473.0 |
Chemical Identifiers
| CAS Number | 4512-87-2 |
|---|---|
| SMILES | CC[NH+]1CCC2C(C1)CCCC2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Br-] |
| InChIKey | TWYKENCDQWRERH-UHFFFAOYSA-N |
Product Overview
RefChem:1079012 (CAS 4512-87-2), with molecular formula C21H32BrNO5 and molecular weight 457.15 g/mol. IUPAC: (2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide.
Chemical Property Profile of RefChem:1079012
Property Insights of RefChem:1079012
The XLogP value of -1.03 indicates that RefChem:1079012 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:1079012 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:1079012 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:1079012?
The CAS number of RefChem:1079012 is 4512-87-2.
What is the molecular formula of RefChem:1079012?
The molecular formula of RefChem:1079012 is C21H32BrNO5.
What is the molecular weight of RefChem:1079012?
The molecular weight of RefChem:1079012 is 457.15 g/mol.
Where can I buy RefChem:1079012?
You can request a quote for RefChem:1079012 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1079012?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1079012 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.