C13H9ClN6S
TL;DR: C13H9ClN6S (CAS 845808-83-5) is a chemical compound with molecular formula C13H9ClN6S and molecular weight 316.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
10-(4-chlorophenyl)-5-methylsulfanyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
Also Known As: 7-(4-chlorophenyl)-3-(methylsulfanyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine, 7-(4-chlorophenyl)-3-(methylthio)-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine
| Molecular Formula | C13H9ClN6S |
|---|---|
| Molecular Weight | 316.03 g/mol |
| LogP | 2.8385 |
| Topological Polar Surface Area | 60.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 316.0298 |
| Heavy Atoms | 21 |
| Complexity | 942.52313 |
Chemical Identifiers
| CAS Number | 845808-83-5 |
|---|---|
| SMILES | CSC1=NN=C2N1C=NC3=C2C=NN3C4=CC=C(C=C4)Cl |
Product Overview
C13H9ClN6S (CAS 845808-83-5), with molecular formula C13H9ClN6S and molecular weight 316.03 g/mol. IUPAC: 10-(4-chlorophenyl)-5-methylsulfanyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
Chemical Property Profile of C13H9ClN6S
Property Insights of C13H9ClN6S
The XLogP value of 2.8385 suggests moderate lipophilicity, balancing water solubility and membrane permeability for C13H9ClN6S. The TPSA of 60.9 Ų falls within the moderate polarity range, balancing permeability and solubility for C13H9ClN6S. Following Lipinski's Rule of Five, C13H9ClN6S 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 C13H9ClN6S?
The CAS number of C13H9ClN6S is 845808-83-5.
What is the molecular formula of C13H9ClN6S?
The molecular formula of C13H9ClN6S is C13H9ClN6S.
What is the molecular weight of C13H9ClN6S?
The molecular weight of C13H9ClN6S is 316.03 g/mol.
Where can I buy C13H9ClN6S?
You can request a quote for C13H9ClN6S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C13H9ClN6S?
Yes, KEHONG BIO provides custom synthesis services for C13H9ClN6S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.