RefChem:1079000
TL;DR: RefChem:1079000 (CAS 4512-83-8) is a chemical compound with molecular formula C21H26BrNO5 and molecular weight 451.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide
Also Known As: Benzoic acid, 3,4,5-trimethoxy-, 1,2,3,4-tetrahydro-2-ethyl-5-isoquinolyl ester, hydrobromide, 5-(3,4,5-Trimethoxybenzoyloxy)-2-ethyl-1,2,3,4-tetrahydro-isoquinoline hydrobromide, 2-Ethyl-5-hydroxy-1,2,3,4-tetrahydroisoquinoline, 3,4,5-trimethoxybenzoate, hydrobromide, 5-Isoquinolinol, 1,2,3,4-tetrahydro-2-ethyl-, 3,4,5-trimethoxybenzoate, hydrobromide, (2-ethyl-3,4-dihydro-1h-isoquinolin-5-yl)3,4,5-trimethoxybenzoate bromide
| Molecular Formula | C21H26BrNO5 |
|---|---|
| Molecular Weight | 451.10 g/mol |
| LogP | -1.1 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 451.09943 |
| Heavy Atoms | 28 |
| Complexity | 473.0 |
Chemical Identifiers
| CAS Number | 4512-83-8 |
|---|---|
| SMILES | CC[NH+]1CCC2=C(C1)C=CC=C2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Br-] |
| InChIKey | JHOQORCOPSEQQB-UHFFFAOYSA-N |
Product Overview
RefChem:1079000 (CAS 4512-83-8), with molecular formula C21H26BrNO5 and molecular weight 451.10 g/mol. IUPAC: (2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide.
Chemical Property Profile of RefChem:1079000
Property Insights of RefChem:1079000
The XLogP value of -1.1 indicates that RefChem:1079000 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:1079000 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:1079000 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:1079000?
The CAS number of RefChem:1079000 is 4512-83-8.
What is the molecular formula of RefChem:1079000?
The molecular formula of RefChem:1079000 is C21H26BrNO5.
What is the molecular weight of RefChem:1079000?
The molecular weight of RefChem:1079000 is 451.10 g/mol.
Where can I buy RefChem:1079000?
You can request a quote for RefChem:1079000 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1079000?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1079000 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.