methyl 4-(5-((2-(3,4-dihydroxyphenyl)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate
TL;DR: methyl 4-(5-((2-(3,4-dihydroxyphenyl)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate (CAS 634166-31-7) is a chemical compound with molecular formula C17H14N4O5S and molecular weight 386.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
Also Known As: ChemDiv2_001877, BAS 07324746, A3244/0137817, methyl 4-(5-((2-(3,4-dihydroxyphenyl)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate, 4-{5-[2-(3,4-Dihydroxy-phenyl)-2-oxo-ethylsulfanyl]-tetrazol-1-yl}-benzoic acid
| Molecular Formula | C17H14N4O5S |
|---|---|
| Molecular Weight | 386.07 g/mol |
| LogP | 1.8351 |
| Topological Polar Surface Area | 127.43 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 386.06848 |
| Heavy Atoms | 27 |
| Complexity | 987.2438 |
Chemical Identifiers
| CAS Number | 634166-31-7 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)N2C(=NN=N2)SCC(=O)C3=CC(=C(C=C3)O)O |
Product Overview
methyl 4-(5-((2-(3,4-dihydroxyphenyl)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate (CAS 634166-31-7), with molecular formula C17H14N4O5S and molecular weight 386.07 g/mol. IUPAC: methyl 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate.
Chemical Property Profile of methyl 4-(5-((2-(3,4-dihydroxyphenyl)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate
Property Insights of methyl 4-(5-((2-(3,4-dihydroxyphenyl)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate
The XLogP value of 1.8351 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 4-(5-((2-(3,4-dihydroxyphenyl)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate. The TPSA of 127.43 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 4-(5-((2-(3,4-dihydroxyphenyl)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate. Following Lipinski's Rule of Five, methyl 4-(5-((2-(3,4-dihydroxyphenyl)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate has 2 hydrogen bond donor(s) and 9 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 methyl 4-(5-((2-(3,4-dihydroxyphenyl)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate?
The CAS number of methyl 4-(5-((2-(3,4-dihydroxyphenyl)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate is 634166-31-7.
What is the molecular formula of methyl 4-(5-((2-(3,4-dihydroxyphenyl)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate?
The molecular formula of methyl 4-(5-((2-(3,4-dihydroxyphenyl)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate is C17H14N4O5S.
What is the molecular weight of methyl 4-(5-((2-(3,4-dihydroxyphenyl)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate?
The molecular weight of methyl 4-(5-((2-(3,4-dihydroxyphenyl)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate is 386.07 g/mol.
Where can I buy methyl 4-(5-((2-(3,4-dihydroxyphenyl)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate?
You can request a quote for methyl 4-(5-((2-(3,4-dihydroxyphenyl)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 4-(5-((2-(3,4-dihydroxyphenyl)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-(5-((2-(3,4-dihydroxyphenyl)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.