![2-{[4-(2,5-dimethylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbonyl}benzenecarboxylic acid structure](/static/products/861/861212-95-5.png)
2-{[4-(2,5-dimethylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbonyl}benzenecarboxylic acid
TL;DR: 2-{[4-(2,5-dimethylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbonyl}benzenecarboxylic acid (CAS 861212-95-5) is a chemical compound with molecular formula C25H21NO5 and molecular weight 415.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbonyl]benzoic acid
Also Known As: 2-{[4-(2,5-dimethylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbonyl}benzenecarboxylic acid, 2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbonyl]benzoic acid, 2-[4-(2,5-dimethylbenzyl)-3-keto-1,4-benzoxazine-6-carbonyl]benzoic acid, 2-{4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carbonyl}benzoic acid, 2-[[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-oxomethyl]benzoic acid
| Molecular Formula | C25H21NO5 |
|---|---|
| Molecular Weight | 415.14 g/mol |
| LogP | 4.15824 |
| Topological Polar Surface Area | 83.91 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 415.14197 |
| Heavy Atoms | 31 |
| Complexity | 1214.2843 |
Chemical Identifiers
| CAS Number | 861212-95-5 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)C)CN2C(=O)COC3=C2C=C(C=C3)C(=O)C4=CC=CC=C4C(=O)O |
Product Overview
2-{[4-(2,5-dimethylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbonyl}benzenecarboxylic acid (CAS 861212-95-5), with molecular formula C25H21NO5 and molecular weight 415.14 g/mol. IUPAC: 2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbonyl]benzoic acid.
Chemical Property Profile of 2-{[4-(2,5-dimethylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbonyl}benzenecarboxylic acid
Property Insights of 2-{[4-(2,5-dimethylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbonyl}benzenecarboxylic acid
The XLogP value of 4.15824 indicates that 2-{[4-(2,5-dimethylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbonyl}benzenecarboxylic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 83.91 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-{[4-(2,5-dimethylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbonyl}benzenecarboxylic acid. Following Lipinski's Rule of Five, 2-{[4-(2,5-dimethylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbonyl}benzenecarboxylic acid 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 2-{[4-(2,5-dimethylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbonyl}benzenecarboxylic acid?
The CAS number of 2-{[4-(2,5-dimethylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbonyl}benzenecarboxylic acid is 861212-95-5.
What is the molecular formula of 2-{[4-(2,5-dimethylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbonyl}benzenecarboxylic acid?
The molecular formula of 2-{[4-(2,5-dimethylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbonyl}benzenecarboxylic acid is C25H21NO5.
What is the molecular weight of 2-{[4-(2,5-dimethylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbonyl}benzenecarboxylic acid?
The molecular weight of 2-{[4-(2,5-dimethylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbonyl}benzenecarboxylic acid is 415.14 g/mol.
Where can I buy 2-{[4-(2,5-dimethylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbonyl}benzenecarboxylic acid?
You can request a quote for 2-{[4-(2,5-dimethylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbonyl}benzenecarboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-{[4-(2,5-dimethylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbonyl}benzenecarboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-{[4-(2,5-dimethylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbonyl}benzenecarboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.