MurA-IN-1
TL;DR: MurA-IN-1 (CAS 577789-80-1) is a chemical compound with molecular formula C17H13N3O5S and molecular weight 371.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[5-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]furan-2-yl]benzoic acid
Also Known As: MurA-IN-1, 3-[5-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]furan-2-yl]benzoic acid, (2E)-3-[5-(3-carboxyphenyl)furan-2-yl]-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate, (E)-3-(5-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)furan-2-yl)benzoic acid, 3-[5-[(E)-3-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
| Molecular Formula | C17H13N3O5S |
|---|---|
| Molecular Weight | 371.06 g/mol |
| LogP | 3.28912 |
| Topological Polar Surface Area | 129.31 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 371.0576 |
| Heavy Atoms | 26 |
| Complexity | 1005.25934 |
Chemical Identifiers
| CAS Number | 577789-80-1 |
|---|---|
| SMILES | CC1=NC(=NN1)S/C(=C/C2=CC=C(O2)C3=CC(=CC=C3)C(=O)O)/C(=O)O |
Product Overview
MurA-IN-1 (CAS 577789-80-1), with molecular formula C17H13N3O5S and molecular weight 371.06 g/mol. IUPAC: 3-[5-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]furan-2-yl]benzoic acid.
Chemical Property Profile of MurA-IN-1
Property Insights of MurA-IN-1
The XLogP value of 3.28912 indicates that MurA-IN-1 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 129.31 Ų falls within the moderate polarity range, balancing permeability and solubility for MurA-IN-1. Following Lipinski's Rule of Five, MurA-IN-1 has 3 hydrogen bond donor(s) and 6 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 MurA-IN-1?
The CAS number of MurA-IN-1 is 577789-80-1.
What is the molecular formula of MurA-IN-1?
The molecular formula of MurA-IN-1 is C17H13N3O5S.
What is the molecular weight of MurA-IN-1?
The molecular weight of MurA-IN-1 is 371.06 g/mol.
Where can I buy MurA-IN-1?
You can request a quote for MurA-IN-1 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for MurA-IN-1?
Yes, KEHONG BIO provides custom synthesis services for MurA-IN-1 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.