Thiocyanic acid, 4-(acetylamino)-3-nitrophenyl ester
TL;DR: Thiocyanic acid, 4-(acetylamino)-3-nitrophenyl ester (CAS 54029-46-8) is a chemical compound with molecular formula C9H7N3O3S and molecular weight 237.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-acetamido-3-nitrophenyl) thiocyanate
Also Known As: (4-acetamido-3-nitrophenyl) thiocyanate, 4-Acetamido-3-nitrophenyl thiocyanate, Thiocyanic acid, 4-(acetylamino)-3-nitrophenyl ester, 1-acetamido-2-nitro-4-thiocyanatobenzene, 4-(acetylamino)-3-nitrophenyl thiocyanate
| Molecular Formula | C9H7N3O3S |
|---|---|
| Molecular Weight | 237.02 g/mol |
| LogP | 2.12638 |
| Topological Polar Surface Area | 96.03 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 237.02081 |
| Heavy Atoms | 16 |
| Complexity | 481.3778 |
Chemical Identifiers
| CAS Number | 54029-46-8 |
|---|---|
| SMILES | CC(=O)NC1=C(C=C(C=C1)SC#N)[N+](=O)[O-] |
Product Overview
Thiocyanic acid, 4-(acetylamino)-3-nitrophenyl ester (CAS 54029-46-8), with molecular formula C9H7N3O3S and molecular weight 237.02 g/mol. IUPAC: (4-acetamido-3-nitrophenyl) thiocyanate.
Chemical Property Profile of Thiocyanic acid, 4-(acetylamino)-3-nitrophenyl ester
Property Insights of Thiocyanic acid, 4-(acetylamino)-3-nitrophenyl ester
The XLogP value of 2.12638 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thiocyanic acid, 4-(acetylamino)-3-nitrophenyl ester. The TPSA of 96.03 Ų falls within the moderate polarity range, balancing permeability and solubility for Thiocyanic acid, 4-(acetylamino)-3-nitrophenyl ester. Following Lipinski's Rule of Five, Thiocyanic acid, 4-(acetylamino)-3-nitrophenyl ester 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 Thiocyanic acid, 4-(acetylamino)-3-nitrophenyl ester?
The CAS number of Thiocyanic acid, 4-(acetylamino)-3-nitrophenyl ester is 54029-46-8.
What is the molecular formula of Thiocyanic acid, 4-(acetylamino)-3-nitrophenyl ester?
The molecular formula of Thiocyanic acid, 4-(acetylamino)-3-nitrophenyl ester is C9H7N3O3S.
What is the molecular weight of Thiocyanic acid, 4-(acetylamino)-3-nitrophenyl ester?
The molecular weight of Thiocyanic acid, 4-(acetylamino)-3-nitrophenyl ester is 237.02 g/mol.
Where can I buy Thiocyanic acid, 4-(acetylamino)-3-nitrophenyl ester?
You can request a quote for Thiocyanic acid, 4-(acetylamino)-3-nitrophenyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiocyanic acid, 4-(acetylamino)-3-nitrophenyl ester?
Yes, KEHONG BIO provides custom synthesis services for Thiocyanic acid, 4-(acetylamino)-3-nitrophenyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.