4-Diaethylamino-benzoin
TL;DR: 4-Diaethylamino-benzoin (CAS 63450-48-6) is a chemical compound with molecular formula C33H45Cl2N3O6S4 and molecular weight 777.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;N,N-diethylethanamine
Also Known As: 4-Diaethylamino-benzoin, Benzothiazolium, 5-chloro-2-(2-((5-chloro-3-(4-sulfobutyl)-2(3H)-benzothiazolylidene)methyl)-1-butenyl)-3-(4-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1), Benzothiazolium, 5-chloro-2-(2-((5-chloro-3-(4-sulfobutyl)-2(3H)-benzothiazolylidene)methyl)-1-buten-1-yl)-3-(4-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1), 4-[5-Chloro-2-(2-{[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2(3 H)-ylidene]methyl}-1-buten-1-yl)-1,3-benzothiazol-3-ium-3-yl]-1-b utanesulfonate - N,N-diethylethanamine (1:1), 5-Chloro-2-[2-[5-chloro-3-(4-sulfobutyl)-3H-benzothiazol-2-ylidenemethyl]-but-1-enyl]- 3-(4-sulfobutyl)-benzothiazol-3-ium hydroxide, inner salt, triethylammonium salt
| Molecular Formula | C33H45Cl2N3O6S4 |
|---|---|
| Molecular Weight | 777.16 g/mol |
| LogP | 8.08 |
| Topological Polar Surface Area | 192.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 15 |
| Exact Mass | 777.1568 |
| Heavy Atoms | 48 |
| Complexity | 1170.0 |
Chemical Identifiers
| CAS Number | 63450-48-6 |
|---|---|
| SMILES | CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCCCS(=O)(=O)O)C=C3N(C4=C(S3)C=CC(=C4)Cl)CCCCS(=O)(=O)[O-].CCN(CC)CC |
| InChIKey | RUOZVASHYBSRES-UHFFFAOYSA-N |
Product Overview
4-Diaethylamino-benzoin (CAS 63450-48-6), with molecular formula C33H45Cl2N3O6S4 and molecular weight 777.16 g/mol. IUPAC: 4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;N,N-diethylethanamine.
Chemical Property Profile of 4-Diaethylamino-benzoin
Property Insights of 4-Diaethylamino-benzoin
The XLogP value of 8.08 indicates that 4-Diaethylamino-benzoin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 192.0 Ų indicates high polarity, suggesting 4-Diaethylamino-benzoin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-Diaethylamino-benzoin has 1 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-Diaethylamino-benzoin?
The CAS number of 4-Diaethylamino-benzoin is 63450-48-6.
What is the molecular formula of 4-Diaethylamino-benzoin?
The molecular formula of 4-Diaethylamino-benzoin is C33H45Cl2N3O6S4.
What is the molecular weight of 4-Diaethylamino-benzoin?
The molecular weight of 4-Diaethylamino-benzoin is 777.16 g/mol.
Where can I buy 4-Diaethylamino-benzoin?
You can request a quote for 4-Diaethylamino-benzoin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Diaethylamino-benzoin?
Yes, KEHONG BIO provides custom synthesis services for 4-Diaethylamino-benzoin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.