Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate
TL;DR: Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate (CAS 49740-32-1) is a chemical compound with molecular formula C12H12ClNO3S and molecular weight 285.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate
Also Known As: AH-034/11963171, butyl 6-chloro-2-thioxobenzo[d]oxazole-3(2H)-carboxylate, Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate, 6-Chloro-2-thioxo-benzooxazole-3-carboxylic acid butyl ester, butyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate
| Molecular Formula | C12H12ClNO3S |
|---|---|
| Molecular Weight | 285.02 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 70.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 285.02264 |
| Heavy Atoms | 18 |
| Complexity | 339.0 |
Chemical Identifiers
| CAS Number | 49740-32-1 |
|---|---|
| SMILES | CCCCOC(=O)N1C2=C(C=C(C=C2)Cl)OC1=S |
| InChIKey | SERKGZVEUSVOMO-UHFFFAOYSA-N |
Product Overview
Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate (CAS 49740-32-1), with molecular formula C12H12ClNO3S and molecular weight 285.02 g/mol. IUPAC: butyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate.
Chemical Property Profile of Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate
Property Insights of Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate
The XLogP value of 4.0 indicates that Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 70.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate. Following Lipinski's Rule of Five, Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate 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 Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate?
The CAS number of Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate is 49740-32-1.
What is the molecular formula of Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate?
The molecular formula of Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate is C12H12ClNO3S.
What is the molecular weight of Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate?
The molecular weight of Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate is 285.02 g/mol.
Where can I buy Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate?
You can request a quote for Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.