RefChem:412936
TL;DR: RefChem:412936 (CAS 72076-51-8) is a chemical compound with molecular formula C11H10N4O4S and molecular weight 294.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 5-(5-sulfanylidene-2H-tetrazol-1-yl)benzene-1,3-dicarboxylate
Also Known As: Dimethyl 5-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)isophthalate, 1-(3,5-Bis(methoxycarbonyl)phenyl)-5-mercapto-1H-tetrazole, 1,3-Benzenedicarboxylic acid, 5-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)-, dimethyl ester, 1,3-Benzenedicarboxylic acid, 5-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)-, 1,3-dimethyl ester, Dimethyl 5-(5-sulfanyl-1H-tetrazol-1-yl)benzene-1,3-dicarboxylate
| Molecular Formula | C11H10N4O4S |
|---|---|
| Molecular Weight | 294.04 g/mol |
| LogP | 0.89809 |
| Topological Polar Surface Area | 99.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 294.04227 |
| Heavy Atoms | 20 |
| Complexity | 686.9584 |
Chemical Identifiers
| CAS Number | 72076-51-8 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC(=C1)N2C(=S)N=NN2)C(=O)OC |
Product Overview
RefChem:412936 (CAS 72076-51-8), with molecular formula C11H10N4O4S and molecular weight 294.04 g/mol. IUPAC: dimethyl 5-(5-sulfanylidene-2H-tetrazol-1-yl)benzene-1,3-dicarboxylate.
Chemical Property Profile of RefChem:412936
Property Insights of RefChem:412936
The XLogP value of 0.89809 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:412936. The TPSA of 99.1 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:412936. Following Lipinski's Rule of Five, RefChem:412936 has 1 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 RefChem:412936?
The CAS number of RefChem:412936 is 72076-51-8.
What is the molecular formula of RefChem:412936?
The molecular formula of RefChem:412936 is C11H10N4O4S.
What is the molecular weight of RefChem:412936?
The molecular weight of RefChem:412936 is 294.04 g/mol.
Where can I buy RefChem:412936?
You can request a quote for RefChem:412936 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:412936?
Yes, KEHONG BIO provides custom synthesis services for RefChem:412936 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.