3-(Benzylazaniumyl)-4-(3-fluoroanilino)-4-oxobutanoate
TL;DR: 3-(Benzylazaniumyl)-4-(3-fluoroanilino)-4-oxobutanoate (CAS 1042693-30-0) is a chemical compound with molecular formula C17H17FN2O3 and molecular weight 316.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(benzylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid
Also Known As: 3-(benzylamino)-4-((3-fluorophenyl)amino)-4-oxobutanoic acid, 3-(benzylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid, 3-(benzylazaniumyl)-4-(3-fluoroanilino)-4-oxobutanoate, 3-(benzylamino)-3-[(3-fluorophenyl)carbamoyl]propanoic Acid
| Molecular Formula | C17H17FN2O3 |
|---|---|
| Molecular Weight | 316.12 g/mol |
| LogP | 2.3973 |
| Topological Polar Surface Area | 78.43 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 316.1223 |
| Heavy Atoms | 23 |
| Complexity | 676.5485 |
Chemical Identifiers
| CAS Number | 1042693-30-0 |
|---|---|
| SMILES | C1=CC=C(C=C1)CNC(CC(=O)O)C(=O)NC2=CC(=CC=C2)F |
Product Overview
3-(Benzylazaniumyl)-4-(3-fluoroanilino)-4-oxobutanoate (CAS 1042693-30-0), with molecular formula C17H17FN2O3 and molecular weight 316.12 g/mol. IUPAC: 3-(benzylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid.
Chemical Property Profile of 3-(Benzylazaniumyl)-4-(3-fluoroanilino)-4-oxobutanoate
Property Insights of 3-(Benzylazaniumyl)-4-(3-fluoroanilino)-4-oxobutanoate
The XLogP value of 2.3973 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Benzylazaniumyl)-4-(3-fluoroanilino)-4-oxobutanoate. The TPSA of 78.43 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(Benzylazaniumyl)-4-(3-fluoroanilino)-4-oxobutanoate. Following Lipinski's Rule of Five, 3-(Benzylazaniumyl)-4-(3-fluoroanilino)-4-oxobutanoate has 3 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 3-(Benzylazaniumyl)-4-(3-fluoroanilino)-4-oxobutanoate?
The CAS number of 3-(Benzylazaniumyl)-4-(3-fluoroanilino)-4-oxobutanoate is 1042693-30-0.
What is the molecular formula of 3-(Benzylazaniumyl)-4-(3-fluoroanilino)-4-oxobutanoate?
The molecular formula of 3-(Benzylazaniumyl)-4-(3-fluoroanilino)-4-oxobutanoate is C17H17FN2O3.
What is the molecular weight of 3-(Benzylazaniumyl)-4-(3-fluoroanilino)-4-oxobutanoate?
The molecular weight of 3-(Benzylazaniumyl)-4-(3-fluoroanilino)-4-oxobutanoate is 316.12 g/mol.
Where can I buy 3-(Benzylazaniumyl)-4-(3-fluoroanilino)-4-oxobutanoate?
You can request a quote for 3-(Benzylazaniumyl)-4-(3-fluoroanilino)-4-oxobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Benzylazaniumyl)-4-(3-fluoroanilino)-4-oxobutanoate?
Yes, KEHONG BIO provides custom synthesis services for 3-(Benzylazaniumyl)-4-(3-fluoroanilino)-4-oxobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.