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2-[(3,5-Dinitrothiophen-2-yl)amino]-3-phenylpropanoic acid
TL;DR: 2-[(3,5-Dinitrothiophen-2-yl)amino]-3-phenylpropanoic acid (CAS 37791-29-0) is a chemical compound with molecular formula C13H11N3O6S and molecular weight 337.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(3,5-dinitrothiophen-2-yl)amino]-3-phenylpropanoic acid
Also Known As: N-(3,5-dinitro-2-thienyl)phenylalanine, N-(3,5-Dinitrothiophen-2-yl)phenylalanine, 2-[(3,5-dinitrothiophen-2-yl)amino]-3-phenylpropanoic acid
| Molecular Formula | C13H11N3O6S |
|---|---|
| Molecular Weight | 337.04 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 169.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 337.03687 |
| Heavy Atoms | 23 |
| Complexity | 460.0 |
Chemical Identifiers
| CAS Number | 37791-29-0 |
|---|---|
| SMILES | C1=CC=C(C=C1)CC(C(=O)O)NC2=C(C=C(S2)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | JQDKTSWFZUFLCP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-[(3,5-Dinitrothiophen-2-yl)amino]-3-phenylpropanoic acid (CAS 37791-29-0), with molecular formula C13H11N3O6S and molecular weight 337.04 g/mol. IUPAC: 2-[(3,5-dinitrothiophen-2-yl)amino]-3-phenylpropanoic acid.
Chemical Property Profile of 2-[(3,5-Dinitrothiophen-2-yl)amino]-3-phenylpropanoic acid
Property Insights of 2-[(3,5-Dinitrothiophen-2-yl)amino]-3-phenylpropanoic acid
The XLogP value of 4.0 indicates that 2-[(3,5-Dinitrothiophen-2-yl)amino]-3-phenylpropanoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 169.0 Ų indicates high polarity, suggesting 2-[(3,5-Dinitrothiophen-2-yl)amino]-3-phenylpropanoic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-[(3,5-Dinitrothiophen-2-yl)amino]-3-phenylpropanoic acid has 2 hydrogen bond donor(s) and 8 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 2-[(3,5-Dinitrothiophen-2-yl)amino]-3-phenylpropanoic acid?
The CAS number of 2-[(3,5-Dinitrothiophen-2-yl)amino]-3-phenylpropanoic acid is 37791-29-0.
What is the molecular formula of 2-[(3,5-Dinitrothiophen-2-yl)amino]-3-phenylpropanoic acid?
The molecular formula of 2-[(3,5-Dinitrothiophen-2-yl)amino]-3-phenylpropanoic acid is C13H11N3O6S.
What is the molecular weight of 2-[(3,5-Dinitrothiophen-2-yl)amino]-3-phenylpropanoic acid?
The molecular weight of 2-[(3,5-Dinitrothiophen-2-yl)amino]-3-phenylpropanoic acid is 337.04 g/mol.
Where can I buy 2-[(3,5-Dinitrothiophen-2-yl)amino]-3-phenylpropanoic acid?
You can request a quote for 2-[(3,5-Dinitrothiophen-2-yl)amino]-3-phenylpropanoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-[(3,5-Dinitrothiophen-2-yl)amino]-3-phenylpropanoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-[(3,5-Dinitrothiophen-2-yl)amino]-3-phenylpropanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.