(E)-4-(2-carboxy-2-((4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl)thio)vinyl)benzoic acid
TL;DR: (E)-4-(2-carboxy-2-((4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl)thio)vinyl)benzoic acid (CAS 896829-79-1) is a chemical compound with molecular formula C14H12N2O5S and molecular weight 320.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(E)-2-carboxy-2-[(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]ethenyl]benzoic acid
Also Known As: (E)-4-(2-carboxy-2-((4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl)thio)vinyl)benzoic acid, 4-[2-carboxy-2-[(4-oxo-5,6-dihydro-3H-pyrimidin-2-yl)sulfanyl]ethenyl]benzoic Acid, 4-{(E)-2-carboxy-2-[(4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]ethenyl}benzoic acid, 4-[(E)-3-hydroxy-3-oxo-2-[(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]prop-1-enyl]benzoic acid
| Molecular Formula | C14H12N2O5S |
|---|---|
| Molecular Weight | 320.05 g/mol |
| LogP | 1.4194 |
| Topological Polar Surface Area | 116.06 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 320.0467 |
| Heavy Atoms | 22 |
| Complexity | 678.9785 |
Chemical Identifiers
| CAS Number | 896829-79-1 |
|---|---|
| SMILES | C1CN=C(NC1=O)S/C(=C/C2=CC=C(C=C2)C(=O)O)/C(=O)O |
Product Overview
(E)-4-(2-carboxy-2-((4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl)thio)vinyl)benzoic acid (CAS 896829-79-1), with molecular formula C14H12N2O5S and molecular weight 320.05 g/mol. IUPAC: 4-[(E)-2-carboxy-2-[(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]ethenyl]benzoic acid.
Chemical Property Profile of (E)-4-(2-carboxy-2-((4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl)thio)vinyl)benzoic acid
Property Insights of (E)-4-(2-carboxy-2-((4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl)thio)vinyl)benzoic acid
The XLogP value of 1.4194 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (E)-4-(2-carboxy-2-((4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl)thio)vinyl)benzoic acid. The TPSA of 116.06 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-4-(2-carboxy-2-((4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl)thio)vinyl)benzoic acid. Following Lipinski's Rule of Five, (E)-4-(2-carboxy-2-((4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl)thio)vinyl)benzoic acid has 3 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 (E)-4-(2-carboxy-2-((4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl)thio)vinyl)benzoic acid?
The CAS number of (E)-4-(2-carboxy-2-((4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl)thio)vinyl)benzoic acid is 896829-79-1.
What is the molecular formula of (E)-4-(2-carboxy-2-((4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl)thio)vinyl)benzoic acid?
The molecular formula of (E)-4-(2-carboxy-2-((4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl)thio)vinyl)benzoic acid is C14H12N2O5S.
What is the molecular weight of (E)-4-(2-carboxy-2-((4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl)thio)vinyl)benzoic acid?
The molecular weight of (E)-4-(2-carboxy-2-((4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl)thio)vinyl)benzoic acid is 320.05 g/mol.
Where can I buy (E)-4-(2-carboxy-2-((4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl)thio)vinyl)benzoic acid?
You can request a quote for (E)-4-(2-carboxy-2-((4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl)thio)vinyl)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (E)-4-(2-carboxy-2-((4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl)thio)vinyl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for (E)-4-(2-carboxy-2-((4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl)thio)vinyl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.