Thiocyanic acid, 3-nitro-4-pyridinyl ester
TL;DR: Thiocyanic acid, 3-nitro-4-pyridinyl ester (CAS 98130-83-7) is a chemical compound with molecular formula C6H3N3O2S and molecular weight 180.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-nitro-4-pyridinyl) thiocyanate
Also Known As: 3-Nitro-4-pyridinyl thiocyanate, Thiocyanic acid, 3-nitro-4-pyridinyl ester, Pyroglutamyl diazomethyl ketone, (3-nitropyridin-4-yl) thiocyanate, 3-Nitropyridin-4-yl thiocyanate
| Molecular Formula | C6H3N3O2S |
|---|---|
| Molecular Weight | 180.99 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 108.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 180.9946 |
| Heavy Atoms | 12 |
| Complexity | 219.0 |
Chemical Identifiers
| CAS Number | 98130-83-7 |
|---|---|
| SMILES | C1=CN=CC(=C1SC#N)[N+](=O)[O-] |
| InChIKey | CEJLFJXHCYGBNS-UHFFFAOYSA-N |
Product Overview
Thiocyanic acid, 3-nitro-4-pyridinyl ester (CAS 98130-83-7), with molecular formula C6H3N3O2S and molecular weight 180.99 g/mol. IUPAC: (3-nitro-4-pyridinyl) thiocyanate.
Chemical Property Profile of Thiocyanic acid, 3-nitro-4-pyridinyl ester
Property Insights of Thiocyanic acid, 3-nitro-4-pyridinyl ester
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thiocyanic acid, 3-nitro-4-pyridinyl ester. The TPSA of 108.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Thiocyanic acid, 3-nitro-4-pyridinyl ester. Following Lipinski's Rule of Five, Thiocyanic acid, 3-nitro-4-pyridinyl ester has 0 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, 3-nitro-4-pyridinyl ester?
The CAS number of Thiocyanic acid, 3-nitro-4-pyridinyl ester is 98130-83-7.
What is the molecular formula of Thiocyanic acid, 3-nitro-4-pyridinyl ester?
The molecular formula of Thiocyanic acid, 3-nitro-4-pyridinyl ester is C6H3N3O2S.
What is the molecular weight of Thiocyanic acid, 3-nitro-4-pyridinyl ester?
The molecular weight of Thiocyanic acid, 3-nitro-4-pyridinyl ester is 180.99 g/mol.
Where can I buy Thiocyanic acid, 3-nitro-4-pyridinyl ester?
You can request a quote for Thiocyanic acid, 3-nitro-4-pyridinyl 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, 3-nitro-4-pyridinyl ester?
Yes, KEHONG BIO provides custom synthesis services for Thiocyanic acid, 3-nitro-4-pyridinyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.