RefChem:238279
TL;DR: RefChem:238279 (CAS 138407-31-5) is a chemical compound with molecular formula C12H17BrN2O3S and molecular weight 348.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 3-(5-bromo-3-methyl-2-methylsulfanylimidazol-4-yl)-3-oxopropanoate
Also Known As: 1H-Imidazole-5-propanoic acid, 4-bromo-1-methyl-2-(methylthio)-beta-oxo-, 1,1-dimethylethyl ester, Tert-butyl 3-(5-bromo-3-methyl-2-methylsulfanyl-imidazol-4-yl)-3-oxo-propanoate, tert-butyl 3-(5-bromo-3-methyl-2-methylsulfanylimidazol-4-yl)-3-oxopropanoate, tert-Butyl 3-[4-bromo-1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]-3-oxopropanoate, RefChem:238279
| Molecular Formula | C12H17BrN2O3S |
|---|---|
| Molecular Weight | 348.01 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 86.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 348.01434 |
| Heavy Atoms | 19 |
| Complexity | 359.0 |
Chemical Identifiers
| CAS Number | 138407-31-5 |
|---|---|
| SMILES | CC(C)(C)OC(=O)CC(=O)C1=C(N=C(N1C)SC)Br |
| InChIKey | IAHTWHWOKIRNLC-UHFFFAOYSA-N |
Product Overview
RefChem:238279 (CAS 138407-31-5), with molecular formula C12H17BrN2O3S and molecular weight 348.01 g/mol. IUPAC: tert-butyl 3-(5-bromo-3-methyl-2-methylsulfanylimidazol-4-yl)-3-oxopropanoate.
Chemical Property Profile of RefChem:238279
Property Insights of RefChem:238279
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:238279. The TPSA of 86.5 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:238279. Following Lipinski's Rule of Five, RefChem:238279 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 RefChem:238279?
The CAS number of RefChem:238279 is 138407-31-5.
What is the molecular formula of RefChem:238279?
The molecular formula of RefChem:238279 is C12H17BrN2O3S.
What is the molecular weight of RefChem:238279?
The molecular weight of RefChem:238279 is 348.01 g/mol.
Where can I buy RefChem:238279?
You can request a quote for RefChem:238279 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:238279?
Yes, KEHONG BIO provides custom synthesis services for RefChem:238279 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.