basic blue 66
TL;DR: basic blue 66 (CAS 12221-38-4) is a chemical compound with molecular formula C22H28ClN5O2S and molecular weight 461.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[2-[[4-(diethylamino)phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanamide chloride
Also Known As: basic blue 66, C.I.Basic Blue 66, C.I. Basic Blue 66, 3-(3-AMINO-3-OXOPROPYL)-2-[[4-(DIETHYLAMINO)PHENYL]AZO]-6-ETHOXYBENZOTHIAZOLIUM CHLORIDE, 3-[2-[[4-(diethylamino)phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanamide;chloride
| Molecular Formula | C22H28ClN5O2S |
|---|---|
| Molecular Weight | 461.17 g/mol |
| LogP | 1.73 |
| Topological Polar Surface Area | 112.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 10 |
| Exact Mass | 461.16522 |
| Heavy Atoms | 31 |
| Complexity | 566.0 |
Chemical Identifiers
| CAS Number | 12221-38-4 |
|---|---|
| SMILES | CCN(CC)C1=CC=C(C=C1)N=NC2=[N+](C3=C(S2)C=C(C=C3)OCC)CCC(=O)N.[Cl-] |
| InChIKey | POELEEGOWIJNBI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
basic blue 66 (CAS 12221-38-4), with molecular formula C22H28ClN5O2S and molecular weight 461.17 g/mol. IUPAC: 3-[2-[[4-(diethylamino)phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanamide chloride.
Chemical Property Profile of basic blue 66
Property Insights of basic blue 66
The XLogP value of 1.73 suggests moderate lipophilicity, balancing water solubility and membrane permeability for basic blue 66. The TPSA of 112.0 Ų falls within the moderate polarity range, balancing permeability and solubility for basic blue 66. Following Lipinski's Rule of Five, basic blue 66 has 1 hydrogen bond donor(s) and 7 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 basic blue 66?
The CAS number of basic blue 66 is 12221-38-4.
What is the molecular formula of basic blue 66?
The molecular formula of basic blue 66 is C22H28ClN5O2S.
What is the molecular weight of basic blue 66?
The molecular weight of basic blue 66 is 461.17 g/mol.
Where can I buy basic blue 66?
You can request a quote for basic blue 66 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for basic blue 66?
Yes, KEHONG BIO provides custom synthesis services for basic blue 66 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.