NCIStruc1_001876
TL;DR: NCIStruc1_001876 (CAS 117570-47-5) is a chemical compound with molecular formula C14H8ClN5O3S and molecular weight 361.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(4-chlorophenyl)-6-(5-nitrofuran-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Also Known As: NCIStruc1_001876, NCIStruc2_001206, NCI60_009745, 7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine, 3-(4-chloro- phenyl)-6-(5-nitro-2-furanyl)-, 3-(4-Chlorophenyl)-6-(5-nitro-2-furyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
| Molecular Formula | C14H8ClN5O3S |
|---|---|
| Molecular Weight | 361.00 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 127.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 2 |
| Exact Mass | 361.00363 |
| Heavy Atoms | 24 |
| Complexity | 525.0 |
Chemical Identifiers
| CAS Number | 117570-47-5 |
|---|---|
| SMILES | C1C(=NN2C(=NN=C2S1)C3=CC=C(C=C3)Cl)C4=CC=C(O4)[N+](=O)[O-] |
| InChIKey | FBOLUDBCPRWEIO-UHFFFAOYSA-N |
Product Overview
NCIStruc1_001876 (CAS 117570-47-5), with molecular formula C14H8ClN5O3S and molecular weight 361.00 g/mol. IUPAC: 3-(4-chlorophenyl)-6-(5-nitrofuran-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
Chemical Property Profile of NCIStruc1_001876
Property Insights of NCIStruc1_001876
The XLogP value of 3.8 indicates that NCIStruc1_001876 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 127.0 Ų falls within the moderate polarity range, balancing permeability and solubility for NCIStruc1_001876. Following Lipinski's Rule of Five, NCIStruc1_001876 has 0 hydrogen bond donor(s) and 7 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 NCIStruc1_001876?
The CAS number of NCIStruc1_001876 is 117570-47-5.
What is the molecular formula of NCIStruc1_001876?
The molecular formula of NCIStruc1_001876 is C14H8ClN5O3S.
What is the molecular weight of NCIStruc1_001876?
The molecular weight of NCIStruc1_001876 is 361.00 g/mol.
Where can I buy NCIStruc1_001876?
You can request a quote for NCIStruc1_001876 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCIStruc1_001876?
Yes, KEHONG BIO provides custom synthesis services for NCIStruc1_001876 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.