3,3-Dimethyl-2-oxobutyl 4-(2-toluidinomethyl)benzoate
TL;DR: 3,3-Dimethyl-2-oxobutyl 4-(2-toluidinomethyl)benzoate (CAS 667410-46-0) is a chemical compound with molecular formula C21H25NO3 and molecular weight 339.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3,3-dimethyl-2-oxobutyl) 4-[(2-methylanilino)methyl]benzoate
Also Known As: 3,3-dimethyl-2-oxobutyl 4-(2-toluidinomethyl)benzoate, (3,3-dimethyl-2-oxobutyl) 4-[(2-methylanilino)methyl]benzoate
| Molecular Formula | C21H25NO3 |
|---|---|
| Molecular Weight | 339.18 g/mol |
| LogP | 4.37912 |
| Topological Polar Surface Area | 55.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 339.18344 |
| Heavy Atoms | 25 |
| Complexity | 742.4816 |
Chemical Identifiers
| CAS Number | 667410-46-0 |
|---|---|
| SMILES | CC1=CC=CC=C1NCC2=CC=C(C=C2)C(=O)OCC(=O)C(C)(C)C |
Product Overview
3,3-Dimethyl-2-oxobutyl 4-(2-toluidinomethyl)benzoate (CAS 667410-46-0), with molecular formula C21H25NO3 and molecular weight 339.18 g/mol. IUPAC: (3,3-dimethyl-2-oxobutyl) 4-[(2-methylanilino)methyl]benzoate.
Chemical Property Profile of 3,3-Dimethyl-2-oxobutyl 4-(2-toluidinomethyl)benzoate
Property Insights of 3,3-Dimethyl-2-oxobutyl 4-(2-toluidinomethyl)benzoate
The XLogP value of 4.37912 indicates that 3,3-Dimethyl-2-oxobutyl 4-(2-toluidinomethyl)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.4 Ų, 3,3-Dimethyl-2-oxobutyl 4-(2-toluidinomethyl)benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,3-Dimethyl-2-oxobutyl 4-(2-toluidinomethyl)benzoate has 1 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 3,3-Dimethyl-2-oxobutyl 4-(2-toluidinomethyl)benzoate?
The CAS number of 3,3-Dimethyl-2-oxobutyl 4-(2-toluidinomethyl)benzoate is 667410-46-0.
What is the molecular formula of 3,3-Dimethyl-2-oxobutyl 4-(2-toluidinomethyl)benzoate?
The molecular formula of 3,3-Dimethyl-2-oxobutyl 4-(2-toluidinomethyl)benzoate is C21H25NO3.
What is the molecular weight of 3,3-Dimethyl-2-oxobutyl 4-(2-toluidinomethyl)benzoate?
The molecular weight of 3,3-Dimethyl-2-oxobutyl 4-(2-toluidinomethyl)benzoate is 339.18 g/mol.
Where can I buy 3,3-Dimethyl-2-oxobutyl 4-(2-toluidinomethyl)benzoate?
You can request a quote for 3,3-Dimethyl-2-oxobutyl 4-(2-toluidinomethyl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3-Dimethyl-2-oxobutyl 4-(2-toluidinomethyl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for 3,3-Dimethyl-2-oxobutyl 4-(2-toluidinomethyl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.