![4-[(2,3-Dimethylphenyl)amino]-4-oxo-2-butenoic acid structure](/static/products/1982/198220-51-8.webp)
4-[(2,3-Dimethylphenyl)amino]-4-oxo-2-butenoic acid
TL;DR: 4-[(2,3-Dimethylphenyl)amino]-4-oxo-2-butenoic acid (CAS 198220-51-8) is a chemical compound with molecular formula C12H13NO3 and molecular weight 219.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-4-(2,3-dimethylanilino)-4-oxobut-2-enoic acid
Also Known As: 2',3'-DIMETHYLMALEANILIC ACID, 4-[(2,3-dimethylphenyl)amino]-4-oxo-2-butenoic acid, (2Z)-3-[(2,3-DIMETHYLPHENYL)CARBAMOYL]PROP-2-ENOIC ACID, (E)-4-(2,3-dimethylanilino)-4-oxobut-2-enoic acid, 3-[(2,3-dimethylphenyl)carbamoyl]prop-2-enoic Acid
| Molecular Formula | C12H13NO3 |
|---|---|
| Molecular Weight | 219.09 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 66.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 219.08954 |
| Heavy Atoms | 16 |
| Complexity | 299.0 |
Chemical Identifiers
| CAS Number | 198220-51-8 |
|---|---|
| SMILES | CC1=C(C(=CC=C1)NC(=O)/C=C/C(=O)O)C |
| InChIKey | VELSACLSCVPKNK-VOTSOKGWSA-N |
Product Overview
4-[(2,3-Dimethylphenyl)amino]-4-oxo-2-butenoic acid (CAS 198220-51-8), with molecular formula C12H13NO3 and molecular weight 219.09 g/mol. IUPAC: (E)-4-(2,3-dimethylanilino)-4-oxobut-2-enoic acid.
Chemical Property Profile of 4-[(2,3-Dimethylphenyl)amino]-4-oxo-2-butenoic acid
Property Insights of 4-[(2,3-Dimethylphenyl)amino]-4-oxo-2-butenoic acid
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-[(2,3-Dimethylphenyl)amino]-4-oxo-2-butenoic acid. The TPSA of 66.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-[(2,3-Dimethylphenyl)amino]-4-oxo-2-butenoic acid. Following Lipinski's Rule of Five, 4-[(2,3-Dimethylphenyl)amino]-4-oxo-2-butenoic 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 4-[(2,3-Dimethylphenyl)amino]-4-oxo-2-butenoic acid?
The CAS number of 4-[(2,3-Dimethylphenyl)amino]-4-oxo-2-butenoic acid is 198220-51-8.
What is the molecular formula of 4-[(2,3-Dimethylphenyl)amino]-4-oxo-2-butenoic acid?
The molecular formula of 4-[(2,3-Dimethylphenyl)amino]-4-oxo-2-butenoic acid is C12H13NO3.
What is the molecular weight of 4-[(2,3-Dimethylphenyl)amino]-4-oxo-2-butenoic acid?
The molecular weight of 4-[(2,3-Dimethylphenyl)amino]-4-oxo-2-butenoic acid is 219.09 g/mol.
Where can I buy 4-[(2,3-Dimethylphenyl)amino]-4-oxo-2-butenoic acid?
You can request a quote for 4-[(2,3-Dimethylphenyl)amino]-4-oxo-2-butenoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-[(2,3-Dimethylphenyl)amino]-4-oxo-2-butenoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-[(2,3-Dimethylphenyl)amino]-4-oxo-2-butenoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.