RefChem:220094
TL;DR: RefChem:220094 (CAS 80428-17-7) is a chemical compound with molecular formula C21H30Cl2N2O2 and molecular weight 412.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl-[2-[[(2S,3S)-3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl]methylazaniumyl]ethyl]azanium dichloride
Also Known As: N-(2-(Diethylamino)ethyl)-3-phenyl-1,4-benzodioxan-2-methylamine dihydrochloride, 1,4-Benzodioxan-2-methylamine, N-(2-(diethylamino)ethyl)-3-phenyl-, dihydrochloride, (E)-, trans-N,N-Diethyl-N'-((2,3-dihydro-3-phenyl-1,4-benzodioxin-2-yl)methyl)ethanediamine, diethyl-[2-[[(2S,3S)-3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl]methylazaniumyl]ethyl]azanium dichloride, 1,4-BENZODIOXAN-2-METHYLAMINE, N-(2-(DIETHYLAMINO)ETHYL)-3-PHENYL-, DIHYDROCHLOR
| Molecular Formula | C21H30Cl2N2O2 |
|---|---|
| Molecular Weight | 412.17 g/mol |
| LogP | -4.94 |
| Topological Polar Surface Area | 39.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 412.16843 |
| Heavy Atoms | 27 |
| Complexity | 369.0 |
Chemical Identifiers
| CAS Number | 80428-17-7 |
|---|---|
| SMILES | CC[NH+](CC)CC[NH2+]C[C@H]1[C@@H](OC2=CC=CC=C2O1)C3=CC=CC=C3.[Cl-].[Cl-] |
| InChIKey | VIWYKJRLBGGRPG-HRIAXCGHSA-N |
Product Overview
RefChem:220094 (CAS 80428-17-7), with molecular formula C21H30Cl2N2O2 and molecular weight 412.17 g/mol. IUPAC: diethyl-[2-[[(2S,3S)-3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl]methylazaniumyl]ethyl]azanium dichloride.
Chemical Property Profile of RefChem:220094
Property Insights of RefChem:220094
The XLogP value of -4.94 indicates that RefChem:220094 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 39.5 Ų, RefChem:220094 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:220094 has 2 hydrogen bond donor(s) and 4 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:220094?
The CAS number of RefChem:220094 is 80428-17-7.
What is the molecular formula of RefChem:220094?
The molecular formula of RefChem:220094 is C21H30Cl2N2O2.
What is the molecular weight of RefChem:220094?
The molecular weight of RefChem:220094 is 412.17 g/mol.
Where can I buy RefChem:220094?
You can request a quote for RefChem:220094 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:220094?
Yes, KEHONG BIO provides custom synthesis services for RefChem:220094 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.