4-({7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)phenyl thiocyanate
TL;DR: 4-({7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)phenyl thiocyanate (CAS 503541-72-8) is a chemical compound with molecular formula C13H6ClN5O3S and molecular weight 346.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl] thiocyanate
Also Known As: 4-({7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)phenyl thiocyanate, [4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl] thiocyanate
| Molecular Formula | C13H6ClN5O3S |
|---|---|
| Molecular Weight | 346.99 g/mol |
| LogP | 4.10118 |
| Topological Polar Surface Area | 117.88 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 346.98798 |
| Heavy Atoms | 23 |
| Complexity | 935.1733 |
Chemical Identifiers
| CAS Number | 503541-72-8 |
|---|---|
| SMILES | C1=CC(=CC=C1NC2=C(C3=NON=C3C(=C2)Cl)[N+](=O)[O-])SC#N |
Product Overview
4-({7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)phenyl thiocyanate (CAS 503541-72-8), with molecular formula C13H6ClN5O3S and molecular weight 346.99 g/mol. IUPAC: [4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl] thiocyanate.
Chemical Property Profile of 4-({7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)phenyl thiocyanate
Property Insights of 4-({7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)phenyl thiocyanate
The XLogP value of 4.10118 indicates that 4-({7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)phenyl thiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 117.88 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-({7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)phenyl thiocyanate. Following Lipinski's Rule of Five, 4-({7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)phenyl thiocyanate 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 4-({7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)phenyl thiocyanate?
The CAS number of 4-({7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)phenyl thiocyanate is 503541-72-8.
What is the molecular formula of 4-({7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)phenyl thiocyanate?
The molecular formula of 4-({7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)phenyl thiocyanate is C13H6ClN5O3S.
What is the molecular weight of 4-({7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)phenyl thiocyanate?
The molecular weight of 4-({7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)phenyl thiocyanate is 346.99 g/mol.
Where can I buy 4-({7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)phenyl thiocyanate?
You can request a quote for 4-({7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)phenyl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-({7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)phenyl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-({7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)phenyl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.