(E)-methyl 4-(4-amino-4-oxobut-2-enamido)benzoate
TL;DR: (E)-methyl 4-(4-amino-4-oxobut-2-enamido)benzoate (CAS 316125-36-7) is a chemical compound with molecular formula C12H12N2O4 and molecular weight 248.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[[(E)-4-amino-4-oxobut-2-enoyl]amino]benzoate
Also Known As: (E)-methyl 4-(4-amino-4-oxobut-2-enamido)benzoate, 4-(3-Carbamoyl-acryloylamino)-benzoic acid methyl ester, AB00674289-01, AS-871/42031092, methyl 4-[[(E)-4-amino-4-oxobut-2-enoyl]amino]benzoate
| Molecular Formula | C12H12N2O4 |
|---|---|
| Molecular Weight | 248.08 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 98.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 248.07971 |
| Heavy Atoms | 18 |
| Complexity | 357.0 |
Chemical Identifiers
| CAS Number | 316125-36-7 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)NC(=O)/C=C/C(=O)N |
| InChIKey | UPRIEMUVAZRXEV-VOTSOKGWSA-N |
Product Overview
(E)-methyl 4-(4-amino-4-oxobut-2-enamido)benzoate (CAS 316125-36-7), with molecular formula C12H12N2O4 and molecular weight 248.08 g/mol. IUPAC: methyl 4-[[(E)-4-amino-4-oxobut-2-enoyl]amino]benzoate.
Chemical Property Profile of (E)-methyl 4-(4-amino-4-oxobut-2-enamido)benzoate
Property Insights of (E)-methyl 4-(4-amino-4-oxobut-2-enamido)benzoate
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (E)-methyl 4-(4-amino-4-oxobut-2-enamido)benzoate. The TPSA of 98.5 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-methyl 4-(4-amino-4-oxobut-2-enamido)benzoate. Following Lipinski's Rule of Five, (E)-methyl 4-(4-amino-4-oxobut-2-enamido)benzoate has 2 hydrogen bond donor(s) and 4 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)-methyl 4-(4-amino-4-oxobut-2-enamido)benzoate?
The CAS number of (E)-methyl 4-(4-amino-4-oxobut-2-enamido)benzoate is 316125-36-7.
What is the molecular formula of (E)-methyl 4-(4-amino-4-oxobut-2-enamido)benzoate?
The molecular formula of (E)-methyl 4-(4-amino-4-oxobut-2-enamido)benzoate is C12H12N2O4.
What is the molecular weight of (E)-methyl 4-(4-amino-4-oxobut-2-enamido)benzoate?
The molecular weight of (E)-methyl 4-(4-amino-4-oxobut-2-enamido)benzoate is 248.08 g/mol.
Where can I buy (E)-methyl 4-(4-amino-4-oxobut-2-enamido)benzoate?
You can request a quote for (E)-methyl 4-(4-amino-4-oxobut-2-enamido)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (E)-methyl 4-(4-amino-4-oxobut-2-enamido)benzoate?
Yes, KEHONG BIO provides custom synthesis services for (E)-methyl 4-(4-amino-4-oxobut-2-enamido)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.