5-(4-Cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid
TL;DR: 5-(4-Cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid (CAS 694436-82-3) is a chemical compound with molecular formula C14H16N2O3 and molecular weight 260.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid
Also Known As: Maybridge3_002302, 5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid, IDI1_013689, AS-662/43412898, 5-(4-cyanophenylamino)-3,3-dimethyl-5-oxopentanoic acid
| Molecular Formula | C14H16N2O3 |
|---|---|
| Molecular Weight | 260.12 g/mol |
| LogP | 2.38778 |
| Topological Polar Surface Area | 90.19 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 260.1161 |
| Heavy Atoms | 19 |
| Complexity | 512.4878 |
Chemical Identifiers
| CAS Number | 694436-82-3 |
|---|---|
| SMILES | CC(C)(CC(=O)NC1=CC=C(C=C1)C#N)CC(=O)O |
Product Overview
5-(4-Cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid (CAS 694436-82-3), with molecular formula C14H16N2O3 and molecular weight 260.12 g/mol. IUPAC: 5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid.
Chemical Property Profile of 5-(4-Cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid
Property Insights of 5-(4-Cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid
The XLogP value of 2.38778 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-(4-Cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid. The TPSA of 90.19 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-(4-Cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid. Following Lipinski's Rule of Five, 5-(4-Cyanoanilino)-3,3-dimethyl-5-oxopentanoic 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 5-(4-Cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid?
The CAS number of 5-(4-Cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid is 694436-82-3.
What is the molecular formula of 5-(4-Cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid?
The molecular formula of 5-(4-Cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid is C14H16N2O3.
What is the molecular weight of 5-(4-Cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid?
The molecular weight of 5-(4-Cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid is 260.12 g/mol.
Where can I buy 5-(4-Cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid?
You can request a quote for 5-(4-Cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-(4-Cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid?
Yes, KEHONG BIO provides custom synthesis services for 5-(4-Cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.