![(2E)-4-[(3-methylphenyl)amino]-4-oxobut-2-enoic acid structure](/static/products/6135/613-57-0.webp)
(2E)-4-[(3-methylphenyl)amino]-4-oxobut-2-enoic acid
TL;DR: (2E)-4-[(3-methylphenyl)amino]-4-oxobut-2-enoic acid (CAS 613-57-0) is a chemical compound with molecular formula C11H11NO3 and molecular weight 205.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-4-(3-methylanilino)-4-oxobut-2-enoic acid
Also Known As: (2E)-4-[(3-methylphenyl)amino]-4-oxobut-2-enoic acid, 3-m-Tolylcarbamoyl-acrylic acid, Maleinsaeure-mono-m-toluidid, 4-Oxo-4-(m-tolylamino)but-2-enoic acid, (E)-4-(3-methylanilino)-4-oxobut-2-enoic acid
| Molecular Formula | C11H11NO3 |
|---|---|
| Molecular Weight | 205.07 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 66.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 205.0739 |
| Heavy Atoms | 15 |
| Complexity | 273.0 |
Chemical Identifiers
| CAS Number | 613-57-0 |
|---|---|
| SMILES | CC1=CC(=CC=C1)NC(=O)/C=C/C(=O)O |
| InChIKey | GTNDLSMAJWWVCH-AATRIKPKSA-N |
Product Overview
(2E)-4-[(3-methylphenyl)amino]-4-oxobut-2-enoic acid (CAS 613-57-0), with molecular formula C11H11NO3 and molecular weight 205.07 g/mol. IUPAC: (E)-4-(3-methylanilino)-4-oxobut-2-enoic acid.
Chemical Property Profile of (2E)-4-[(3-methylphenyl)amino]-4-oxobut-2-enoic acid
Property Insights of (2E)-4-[(3-methylphenyl)amino]-4-oxobut-2-enoic acid
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (2E)-4-[(3-methylphenyl)amino]-4-oxobut-2-enoic acid. The TPSA of 66.4 Ų falls within the moderate polarity range, balancing permeability and solubility for (2E)-4-[(3-methylphenyl)amino]-4-oxobut-2-enoic acid. Following Lipinski's Rule of Five, (2E)-4-[(3-methylphenyl)amino]-4-oxobut-2-enoic acid has 2 hydrogen bond donor(s) and 3 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 (2E)-4-[(3-methylphenyl)amino]-4-oxobut-2-enoic acid?
The CAS number of (2E)-4-[(3-methylphenyl)amino]-4-oxobut-2-enoic acid is 613-57-0.
What is the molecular formula of (2E)-4-[(3-methylphenyl)amino]-4-oxobut-2-enoic acid?
The molecular formula of (2E)-4-[(3-methylphenyl)amino]-4-oxobut-2-enoic acid is C11H11NO3.
What is the molecular weight of (2E)-4-[(3-methylphenyl)amino]-4-oxobut-2-enoic acid?
The molecular weight of (2E)-4-[(3-methylphenyl)amino]-4-oxobut-2-enoic acid is 205.07 g/mol.
Where can I buy (2E)-4-[(3-methylphenyl)amino]-4-oxobut-2-enoic acid?
You can request a quote for (2E)-4-[(3-methylphenyl)amino]-4-oxobut-2-enoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (2E)-4-[(3-methylphenyl)amino]-4-oxobut-2-enoic acid?
Yes, KEHONG BIO provides custom synthesis services for (2E)-4-[(3-methylphenyl)amino]-4-oxobut-2-enoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.