(E)-3-methyl-4-(4-methylanilino)-4-oxobut-2-enoic acid
TL;DR: (E)-3-methyl-4-(4-methylanilino)-4-oxobut-2-enoic acid (CAS 314238-17-0) 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)-3-methyl-4-(4-methylanilino)-4-oxobut-2-enoic acid
Also Known As: (Z)-3-methyl-4-oxo-4-(p-tolylamino)but-2-enoic acid, (E)-3-methyl-4-(4-methylanilino)-4-oxobut-2-enoic acid
| Molecular Formula | C12H13NO3 |
|---|---|
| Molecular Weight | 219.09 g/mol |
| LogP | 1.96442 |
| Topological Polar Surface Area | 66.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 219.08954 |
| Heavy Atoms | 16 |
| Complexity | 432.08203 |
Chemical Identifiers
| CAS Number | 314238-17-0 |
|---|---|
| SMILES | CC1=CC=C(C=C1)NC(=O)/C(=C/C(=O)O)/C |
Product Overview
(E)-3-methyl-4-(4-methylanilino)-4-oxobut-2-enoic acid (CAS 314238-17-0), with molecular formula C12H13NO3 and molecular weight 219.09 g/mol. IUPAC: (E)-3-methyl-4-(4-methylanilino)-4-oxobut-2-enoic acid.
Chemical Property Profile of (E)-3-methyl-4-(4-methylanilino)-4-oxobut-2-enoic acid
Property Insights of (E)-3-methyl-4-(4-methylanilino)-4-oxobut-2-enoic acid
The XLogP value of 1.96442 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (E)-3-methyl-4-(4-methylanilino)-4-oxobut-2-enoic acid. The TPSA of 66.4 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-3-methyl-4-(4-methylanilino)-4-oxobut-2-enoic acid. Following Lipinski's Rule of Five, (E)-3-methyl-4-(4-methylanilino)-4-oxobut-2-enoic acid has 2 hydrogen bond donor(s) and 2 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 (E)-3-methyl-4-(4-methylanilino)-4-oxobut-2-enoic acid?
The CAS number of (E)-3-methyl-4-(4-methylanilino)-4-oxobut-2-enoic acid is 314238-17-0.
What is the molecular formula of (E)-3-methyl-4-(4-methylanilino)-4-oxobut-2-enoic acid?
The molecular formula of (E)-3-methyl-4-(4-methylanilino)-4-oxobut-2-enoic acid is C12H13NO3.
What is the molecular weight of (E)-3-methyl-4-(4-methylanilino)-4-oxobut-2-enoic acid?
The molecular weight of (E)-3-methyl-4-(4-methylanilino)-4-oxobut-2-enoic acid is 219.09 g/mol.
Where can I buy (E)-3-methyl-4-(4-methylanilino)-4-oxobut-2-enoic acid?
You can request a quote for (E)-3-methyl-4-(4-methylanilino)-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 (E)-3-methyl-4-(4-methylanilino)-4-oxobut-2-enoic acid?
Yes, KEHONG BIO provides custom synthesis services for (E)-3-methyl-4-(4-methylanilino)-4-oxobut-2-enoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.