4-(3,4-Dimethylanilino)-4-oxobut-2-enoic acid
TL;DR: 4-(3,4-Dimethylanilino)-4-oxobut-2-enoic acid (CAS 198220-55-2) 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.
4-(3,4-dimethylanilino)-4-oxobut-2-enoic acid
Also Known As: 4-(3,4-Dimethylanilino)-4-oxobut-2-enoic acid, 3',4'-DIMETHYLMALEANILIC ACID, (2E)-4-[(3,4-Dimethylphenyl)amino]-4-oxobut-2-enoic acid, 3-[(3,4-DIMETHYLPHENYL)CARBAMOYL]PROP-2-ENOIC ACID, 4-[(3,4-dimethylphenyl)amino]-4-oxo-2-butenoic acid
| Molecular Formula | C12H13NO3 |
|---|---|
| Molecular Weight | 219.09 g/mol |
| LogP | 1.9 |
| 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 | 198220-55-2 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)NC(=O)C=CC(=O)O)C |
| InChIKey | BKCZXPVWUVICKC-UHFFFAOYSA-N |
Product Overview
4-(3,4-Dimethylanilino)-4-oxobut-2-enoic acid (CAS 198220-55-2), with molecular formula C12H13NO3 and molecular weight 219.09 g/mol. IUPAC: 4-(3,4-dimethylanilino)-4-oxobut-2-enoic acid.
Chemical Property Profile of 4-(3,4-Dimethylanilino)-4-oxobut-2-enoic acid
Property Insights of 4-(3,4-Dimethylanilino)-4-oxobut-2-enoic acid
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(3,4-Dimethylanilino)-4-oxobut-2-enoic acid. The TPSA of 66.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(3,4-Dimethylanilino)-4-oxobut-2-enoic acid. Following Lipinski's Rule of Five, 4-(3,4-Dimethylanilino)-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 4-(3,4-Dimethylanilino)-4-oxobut-2-enoic acid?
The CAS number of 4-(3,4-Dimethylanilino)-4-oxobut-2-enoic acid is 198220-55-2.
What is the molecular formula of 4-(3,4-Dimethylanilino)-4-oxobut-2-enoic acid?
The molecular formula of 4-(3,4-Dimethylanilino)-4-oxobut-2-enoic acid is C12H13NO3.
What is the molecular weight of 4-(3,4-Dimethylanilino)-4-oxobut-2-enoic acid?
The molecular weight of 4-(3,4-Dimethylanilino)-4-oxobut-2-enoic acid is 219.09 g/mol.
Where can I buy 4-(3,4-Dimethylanilino)-4-oxobut-2-enoic acid?
You can request a quote for 4-(3,4-Dimethylanilino)-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 4-(3,4-Dimethylanilino)-4-oxobut-2-enoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(3,4-Dimethylanilino)-4-oxobut-2-enoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.