RefChem:253521
TL;DR: RefChem:253521 (CAS 731795-75-8) is a chemical compound with molecular formula C13H12ClN3OS and molecular weight 293.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-(chloromethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile
Also Known As: 2-[5-(Chloromethyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-4-yl]acetonitrile, [2-(chloromethyl)-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetonitrile, J2.476.504K, 2-(Chloromethyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-3-acetonitrile, 2-(Chloromethyl)-5,6,7,8-tetrahydro-4-oxo[1]benzothieno[2,3-d]pyrimidine-3(4H)-acetonitrile
| Molecular Formula | C13H12ClN3OS |
|---|---|
| Molecular Weight | 293.04 g/mol |
| LogP | 2.59918 |
| Topological Polar Surface Area | 58.68 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 293.03897 |
| Heavy Atoms | 19 |
| Complexity | 740.89703 |
Chemical Identifiers
| CAS Number | 731795-75-8 |
|---|---|
| SMILES | C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)CC#N)CCl |
Product Overview
RefChem:253521 (CAS 731795-75-8), with molecular formula C13H12ClN3OS and molecular weight 293.04 g/mol. IUPAC: 2-[2-(chloromethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile.
Chemical Property Profile of RefChem:253521
Property Insights of RefChem:253521
The XLogP value of 2.59918 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:253521. With a topological polar surface area (TPSA) of 58.68 Ų, RefChem:253521 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:253521 has 0 hydrogen bond donor(s) and 4 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 RefChem:253521?
The CAS number of RefChem:253521 is 731795-75-8.
What is the molecular formula of RefChem:253521?
The molecular formula of RefChem:253521 is C13H12ClN3OS.
What is the molecular weight of RefChem:253521?
The molecular weight of RefChem:253521 is 293.04 g/mol.
Where can I buy RefChem:253521?
You can request a quote for RefChem:253521 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:253521?
Yes, KEHONG BIO provides custom synthesis services for RefChem:253521 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.