1-Thiocoumarin, 3-nitro-4-pyrrolidino-
TL;DR: 1-Thiocoumarin, 3-nitro-4-pyrrolidino- (CAS 69405-50-1) is a chemical compound with molecular formula C13H12N2O3S and molecular weight 276.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-nitro-4-pyrrolidin-1-ylthiochromen-2-one
Also Known As: 1-Thiocoumarin, 3-nitro-4-pyrrolidino-, 3-Nitro-4-pyrrolidino-1-thiocoumarin, 3-nitro-4-pyrrolidin-1-ylthiochromen-2-one, 5-20-01-00470 (Beilstein Handbook Reference), 3-nitro-4-(1-pyrrolidinyl)-2H-thiochromen-2-one
| Molecular Formula | C13H12N2O3S |
|---|---|
| Molecular Weight | 276.06 g/mol |
| LogP | 2.7699 |
| Topological Polar Surface Area | 63.45 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 276.05685 |
| Heavy Atoms | 19 |
| Complexity | 704.5908 |
Chemical Identifiers
| CAS Number | 69405-50-1 |
|---|---|
| SMILES | C1CCN(C1)C2=C(C(=O)SC3=CC=CC=C32)[N+](=O)[O-] |
Product Overview
1-Thiocoumarin, 3-nitro-4-pyrrolidino- (CAS 69405-50-1), with molecular formula C13H12N2O3S and molecular weight 276.06 g/mol. IUPAC: 3-nitro-4-pyrrolidin-1-ylthiochromen-2-one.
Chemical Property Profile of 1-Thiocoumarin, 3-nitro-4-pyrrolidino-
Property Insights of 1-Thiocoumarin, 3-nitro-4-pyrrolidino-
The XLogP value of 2.7699 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Thiocoumarin, 3-nitro-4-pyrrolidino-. The TPSA of 63.45 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Thiocoumarin, 3-nitro-4-pyrrolidino-. Following Lipinski's Rule of Five, 1-Thiocoumarin, 3-nitro-4-pyrrolidino- 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 1-Thiocoumarin, 3-nitro-4-pyrrolidino-?
The CAS number of 1-Thiocoumarin, 3-nitro-4-pyrrolidino- is 69405-50-1.
What is the molecular formula of 1-Thiocoumarin, 3-nitro-4-pyrrolidino-?
The molecular formula of 1-Thiocoumarin, 3-nitro-4-pyrrolidino- is C13H12N2O3S.
What is the molecular weight of 1-Thiocoumarin, 3-nitro-4-pyrrolidino-?
The molecular weight of 1-Thiocoumarin, 3-nitro-4-pyrrolidino- is 276.06 g/mol.
Where can I buy 1-Thiocoumarin, 3-nitro-4-pyrrolidino-?
You can request a quote for 1-Thiocoumarin, 3-nitro-4-pyrrolidino- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Thiocoumarin, 3-nitro-4-pyrrolidino-?
Yes, KEHONG BIO provides custom synthesis services for 1-Thiocoumarin, 3-nitro-4-pyrrolidino- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.