C21H19N3O6S.H3N
TL;DR: C21H19N3O6S.H3N (CAS 94266-11-2) is a chemical compound with molecular formula C21H22N4O6S and molecular weight 458.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
azanium 4-[3-carboxy-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzenesulfonate
Also Known As: EINECS 304-417-1, AMMONIUM HYDROGEN 4-[3-[4-(DIMETHYLAMINO)PHENYL]ALLYLIDENE]-4,5-DIHYDRO-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOLE-3-CARBOXYLATE
| Molecular Formula | C21H22N4O6S |
|---|---|
| Molecular Weight | 458.13 g/mol |
| LogP | 2.4599 |
| Topological Polar Surface Area | 140.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 458.126 |
| Heavy Atoms | 32 |
| Complexity | 873.0 |
Chemical Identifiers
| CAS Number | 94266-11-2 |
|---|---|
| SMILES | CN(C)C1=CC=C(C=C1)C=CC=C2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)O.[NH4+] |
| InChIKey | XYDHMXMCRGEIPH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
C21H19N3O6S.H3N (CAS 94266-11-2), with molecular formula C21H22N4O6S and molecular weight 458.13 g/mol. IUPAC: azanium 4-[3-carboxy-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzenesulfonate.
Chemical Property Profile of C21H19N3O6S.H3N
Property Insights of C21H19N3O6S.H3N
The XLogP value of 2.4599 suggests moderate lipophilicity, balancing water solubility and membrane permeability for C21H19N3O6S.H3N. The TPSA of 140.0 Ų indicates high polarity, suggesting C21H19N3O6S.H3N may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, C21H19N3O6S.H3N has 2 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 C21H19N3O6S.H3N?
The CAS number of C21H19N3O6S.H3N is 94266-11-2.
What is the molecular formula of C21H19N3O6S.H3N?
The molecular formula of C21H19N3O6S.H3N is C21H22N4O6S.
What is the molecular weight of C21H19N3O6S.H3N?
The molecular weight of C21H19N3O6S.H3N is 458.13 g/mol.
Where can I buy C21H19N3O6S.H3N?
You can request a quote for C21H19N3O6S.H3N directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C21H19N3O6S.H3N?
Yes, KEHONG BIO provides custom synthesis services for C21H19N3O6S.H3N and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.