RefChem:227841
TL;DR: RefChem:227841 (CAS 40400-49-5) is a chemical compound with molecular formula C26H39Cl3N2O2 and molecular weight 516.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[8-chloro-4-[3-(dimethylazaniumyl)propyl]-5-hydroxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl]propyl-dimethylazanium dichloride
Also Known As: 1-Benzoxepin-5-ol, 2,3,4,5-tetrahydro-4,5-bis(3-(dimethylamino)propyl)-8-chloro-4-phenyl-, dihydrochloride, 2,3,4,5-Tetrahydro-4,5-bis(3-(dimethylamino)propyl)-8-chloro-4-phenyl-1-benzoxepin-5-ol 2HCl, 4-Phenyl-4,5-bis(3-dimethylaminopropyl)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-ol 2HCl, 3-[8-Chloro-5-[3-(dimethylazaniumyl)propyl]-5-hydroxy-4-phenyl-2,3-dihydro-1-benzoxepin-4-yl]propyl-dimethylazanium dichloride, 1-BENZOXEPIN-5-OL, 2,3,4,5-TETRAHYDRO-4,5-BIS(3-(DIMETHYLAMINO)PROPYL)-8-CHLORO-
| Molecular Formula | C26H39Cl3N2O2 |
|---|---|
| Molecular Weight | 516.21 g/mol |
| LogP | -3.89 |
| Topological Polar Surface Area | 38.3 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 9 |
| Exact Mass | 516.2077 |
| Heavy Atoms | 33 |
| Complexity | 540.0 |
Chemical Identifiers
| CAS Number | 40400-49-5 |
|---|---|
| SMILES | C[NH+](C)CCCC1(CCOC2=C(C1(CCC[NH+](C)C)O)C=CC(=C2)Cl)C3=CC=CC=C3.[Cl-].[Cl-] |
| InChIKey | VEMJWVCMMBYTDY-UHFFFAOYSA-N |
Product Overview
RefChem:227841 (CAS 40400-49-5), with molecular formula C26H39Cl3N2O2 and molecular weight 516.21 g/mol. IUPAC: 3-[8-chloro-4-[3-(dimethylazaniumyl)propyl]-5-hydroxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl]propyl-dimethylazanium dichloride.
Chemical Property Profile of RefChem:227841
Property Insights of RefChem:227841
The XLogP value of -3.89 indicates that RefChem:227841 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 38.3 Ų, RefChem:227841 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:227841 has 3 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:227841?
The CAS number of RefChem:227841 is 40400-49-5.
What is the molecular formula of RefChem:227841?
The molecular formula of RefChem:227841 is C26H39Cl3N2O2.
What is the molecular weight of RefChem:227841?
The molecular weight of RefChem:227841 is 516.21 g/mol.
Where can I buy RefChem:227841?
You can request a quote for RefChem:227841 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:227841?
Yes, KEHONG BIO provides custom synthesis services for RefChem:227841 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.