4-Amino-3-nitrophenyl thiocyanate
TL;DR: 4-Amino-3-nitrophenyl thiocyanate (CAS 54029-45-7) is a chemical compound with molecular formula C7H5N3O2S and molecular weight 195.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-amino-3-nitrophenyl) thiocyanate
Also Known As: 2-Nitro-4-thiocyanatoaniline, 2-Nitro-4-thiocyanato Aniline, Not Available, 4-Amino-3-nitrophenyl thiocyanate, 2-Nitro-4-thiocyanoaniline
| Molecular Formula | C7H5N3O2S |
|---|---|
| Molecular Weight | 195.01 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 121.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 195.01025 |
| Heavy Atoms | 13 |
| Complexity | 244.0 |
Chemical Identifiers
| CAS Number | 54029-45-7 |
|---|---|
| SMILES | C1=CC(=C(C=C1SC#N)[N+](=O)[O-])N |
| InChIKey | QUWHIBBGKKRYFW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Amino-3-nitrophenyl thiocyanate (CAS 54029-45-7), with molecular formula C7H5N3O2S and molecular weight 195.01 g/mol. IUPAC: (4-amino-3-nitrophenyl) thiocyanate.
Chemical Property Profile of 4-Amino-3-nitrophenyl thiocyanate
Property Insights of 4-Amino-3-nitrophenyl thiocyanate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Amino-3-nitrophenyl thiocyanate. The TPSA of 121.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Amino-3-nitrophenyl thiocyanate. Following Lipinski's Rule of Five, 4-Amino-3-nitrophenyl thiocyanate has 1 hydrogen bond donor(s) and 5 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-Amino-3-nitrophenyl thiocyanate?
The CAS number of 4-Amino-3-nitrophenyl thiocyanate is 54029-45-7.
What is the molecular formula of 4-Amino-3-nitrophenyl thiocyanate?
The molecular formula of 4-Amino-3-nitrophenyl thiocyanate is C7H5N3O2S.
What is the molecular weight of 4-Amino-3-nitrophenyl thiocyanate?
The molecular weight of 4-Amino-3-nitrophenyl thiocyanate is 195.01 g/mol.
Where can I buy 4-Amino-3-nitrophenyl thiocyanate?
You can request a quote for 4-Amino-3-nitrophenyl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Amino-3-nitrophenyl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Amino-3-nitrophenyl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.