(E)-4-(3-Amino-2-cyano-3-oxoprop-1-en-1-yl)benzoic acid
TL;DR: (E)-4-(3-Amino-2-cyano-3-oxoprop-1-en-1-yl)benzoic acid (CAS 97006-45-6) is a chemical compound with molecular formula C11H8N2O3 and molecular weight 216.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]benzoic acid
Also Known As: (E)-4-(3-Amino-2-cyano-3-oxoprop-1-en-1-yl)benzoic acid, 4-[(E)-2-carbamoyl-2-cyano-ethenyl]benzoic Acid, 4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]benzoic acid
| Molecular Formula | C11H8N2O3 |
|---|---|
| Molecular Weight | 216.05 g/mol |
| LogP | 0.77708 |
| Topological Polar Surface Area | 104.18 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 216.0535 |
| Heavy Atoms | 16 |
| Complexity | 494.95612 |
Chemical Identifiers
| CAS Number | 97006-45-6 |
|---|---|
| SMILES | C1=CC(=CC=C1/C=C(\C#N)/C(=O)N)C(=O)O |
Product Overview
(E)-4-(3-Amino-2-cyano-3-oxoprop-1-en-1-yl)benzoic acid (CAS 97006-45-6), with molecular formula C11H8N2O3 and molecular weight 216.05 g/mol. IUPAC: 4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]benzoic acid.
Chemical Property Profile of (E)-4-(3-Amino-2-cyano-3-oxoprop-1-en-1-yl)benzoic acid
Property Insights of (E)-4-(3-Amino-2-cyano-3-oxoprop-1-en-1-yl)benzoic acid
The XLogP value of 0.77708 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (E)-4-(3-Amino-2-cyano-3-oxoprop-1-en-1-yl)benzoic acid. The TPSA of 104.18 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-4-(3-Amino-2-cyano-3-oxoprop-1-en-1-yl)benzoic acid. Following Lipinski's Rule of Five, (E)-4-(3-Amino-2-cyano-3-oxoprop-1-en-1-yl)benzoic 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 (E)-4-(3-Amino-2-cyano-3-oxoprop-1-en-1-yl)benzoic acid?
The CAS number of (E)-4-(3-Amino-2-cyano-3-oxoprop-1-en-1-yl)benzoic acid is 97006-45-6.
What is the molecular formula of (E)-4-(3-Amino-2-cyano-3-oxoprop-1-en-1-yl)benzoic acid?
The molecular formula of (E)-4-(3-Amino-2-cyano-3-oxoprop-1-en-1-yl)benzoic acid is C11H8N2O3.
What is the molecular weight of (E)-4-(3-Amino-2-cyano-3-oxoprop-1-en-1-yl)benzoic acid?
The molecular weight of (E)-4-(3-Amino-2-cyano-3-oxoprop-1-en-1-yl)benzoic acid is 216.05 g/mol.
Where can I buy (E)-4-(3-Amino-2-cyano-3-oxoprop-1-en-1-yl)benzoic acid?
You can request a quote for (E)-4-(3-Amino-2-cyano-3-oxoprop-1-en-1-yl)benzoic 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-(3-Amino-2-cyano-3-oxoprop-1-en-1-yl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for (E)-4-(3-Amino-2-cyano-3-oxoprop-1-en-1-yl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.