RefChem:118594
TL;DR: RefChem:118594 (CAS 85030-22-4) is a chemical compound with molecular formula C16H18N4O4S2 and molecular weight 394.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate
Also Known As: 2-((4-Amino-m-tolyl)azo)-3-methylbenzothiazolium methyl sulphate, Benzothiazolium, 2-((4-amino-2-methylphenyl)azo)-3-methyl-, methyl sulfate, Benzothiazolium, 2-(2-(4-amino-2-methylphenyl)diazenyl)-3-methyl-, methyl sulfate (1:1), Benzothiazolium, 2-[(4-amino-2-methylphenyl)azo]-3-methyl-, methyl sulfate, 2-[(4-Amino-m-tolyl)azo]-3-methylbenzothiazolium methyl sulfate
| Molecular Formula | C16H18N4O4S2 |
|---|---|
| Molecular Weight | 394.08 g/mol |
| LogP | 3.12482 |
| Topological Polar Surface Area | 158.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 2 |
| Exact Mass | 394.07693 |
| Heavy Atoms | 26 |
| Complexity | 452.0 |
Chemical Identifiers
| CAS Number | 85030-22-4 |
|---|---|
| SMILES | CC1=C(C=CC(=C1)N)N=NC2=[N+](C3=CC=CC=C3S2)C.COS(=O)(=O)[O-] |
| InChIKey | BCCJIWUWWMNVOU-UHFFFAOYSA-N |
Product Overview
RefChem:118594 (CAS 85030-22-4), with molecular formula C16H18N4O4S2 and molecular weight 394.08 g/mol. IUPAC: 3-methyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate.
Chemical Property Profile of RefChem:118594
Property Insights of RefChem:118594
The XLogP value of 3.12482 indicates that RefChem:118594 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 158.0 Ų indicates high polarity, suggesting RefChem:118594 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:118594 has 1 hydrogen bond donor(s) and 8 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:118594?
The CAS number of RefChem:118594 is 85030-22-4.
What is the molecular formula of RefChem:118594?
The molecular formula of RefChem:118594 is C16H18N4O4S2.
What is the molecular weight of RefChem:118594?
The molecular weight of RefChem:118594 is 394.08 g/mol.
Where can I buy RefChem:118594?
You can request a quote for RefChem:118594 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118594?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118594 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.