(E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid
TL;DR: (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid (CAS 85142-57-0) is a chemical compound with molecular formula C11H10N2O5 and molecular weight 250.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid
Also Known As: 2-Methyl-5-nitrofumaranilic acid, (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid, 3-[(2-methyl-5-nitro-phenyl)carbamoyl]prop-2-enoic Acid, (2E)-3-[N-(2-methyl-5-nitrophenyl)carbamoyl]prop-2-enoic acid
| Molecular Formula | C11H10N2O5 |
|---|---|
| Molecular Weight | 250.06 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 112.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 250.05898 |
| Heavy Atoms | 18 |
| Complexity | 374.0 |
Chemical Identifiers
| CAS Number | 85142-57-0 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)/C=C/C(=O)O |
| InChIKey | XNBQISQCUQYJKW-SNAWJCMRSA-N |
Product Overview
(E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid (CAS 85142-57-0), with molecular formula C11H10N2O5 and molecular weight 250.06 g/mol. IUPAC: (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid.
Chemical Property Profile of (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid
Property Insights of (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid. The TPSA of 112.0 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid. Following Lipinski's Rule of Five, (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid has 2 hydrogen bond donor(s) and 5 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)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid?
The CAS number of (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid is 85142-57-0.
What is the molecular formula of (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid?
The molecular formula of (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid is C11H10N2O5.
What is the molecular weight of (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid?
The molecular weight of (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid is 250.06 g/mol.
Where can I buy (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid?
You can request a quote for (E)-4-(2-methyl-5-nitroanilino)-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)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid?
Yes, KEHONG BIO provides custom synthesis services for (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.