RefChem:545490
TL;DR: RefChem:545490 (CAS 68568-78-5) is a chemical compound with molecular formula C18H15N5O4S2 and molecular weight 429.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid
Also Known As: 6-Methyl-2-(4-((3-methyl-5-oxo-2-pyrazolin-4-yl)azo)phenyl)-7-benzothiazolesulfonic acid, 6-methyl-2-{4-[(e)-(3-methyl-5-oxo-4,5-dihydro-1h-pyrazol-4-yl)diazenyl]phenyl}-1,3-benzothiazole-7-sulfonic acid, 6-Methyl-2-(4-((3-methyl-5-oxo-2-pyrazolin-4-yl)azo)phenyl-7-benzothiazolesulfonic acid, 7-Benzothiazolesulfonic acid, 2-(4-((4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo)phenyl)-6-methyl-, 7-Benzothiazolesulfonic acid, 2-(4-(2-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)diazenyl)phenyl)-6-methyl-
| Molecular Formula | C18H15N5O4S2 |
|---|---|
| Molecular Weight | 429.06 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 170.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Exact Mass | 429.05655 |
| Heavy Atoms | 29 |
| Complexity | 804.0 |
Chemical Identifiers
| CAS Number | 68568-78-5 |
|---|---|
| SMILES | CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC4C(=NNC4=O)C)S(=O)(=O)O |
| InChIKey | CGCUWFUGMNRIDL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
RefChem:545490 (CAS 68568-78-5), with molecular formula C18H15N5O4S2 and molecular weight 429.06 g/mol. IUPAC: 6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid.
Chemical Property Profile of RefChem:545490
Property Insights of RefChem:545490
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:545490. The TPSA of 170.0 Ų indicates high polarity, suggesting RefChem:545490 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:545490 has 2 hydrogen bond donor(s) and 9 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:545490?
The CAS number of RefChem:545490 is 68568-78-5.
What is the molecular formula of RefChem:545490?
The molecular formula of RefChem:545490 is C18H15N5O4S2.
What is the molecular weight of RefChem:545490?
The molecular weight of RefChem:545490 is 429.06 g/mol.
Where can I buy RefChem:545490?
You can request a quote for RefChem:545490 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:545490?
Yes, KEHONG BIO provides custom synthesis services for RefChem:545490 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.