Benzoic acid,2-chloro-5-isocyanato-,ethyl ester
TL;DR: Benzoic acid,2-chloro-5-isocyanato-,ethyl ester (CAS 116146-08-8) is a chemical compound with molecular formula C16H21N3O3 and molecular weight 303.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-propylpyridine-3-carboxylic acid
Also Known As: Benzoic acid,2-chloro-5-isocyanato-,ethyl ester, 3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-propyl-, 2-(4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-propylnicotinic acid, 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-propylpyridine-3-carboxylic acid, 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1h-imidazol-2-yl]-5-propylpyridine-3-carboxylic acid
| Molecular Formula | C16H21N3O3 |
|---|---|
| Molecular Weight | 303.16 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 91.7 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 303.1583 |
| Heavy Atoms | 22 |
| Complexity | 489.0 |
Chemical Identifiers
| CAS Number | 116146-08-8 |
|---|---|
| SMILES | CCCC1=CC(=C(N=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)O |
| InChIKey | KETYDWVRTWPIGX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzoic acid,2-chloro-5-isocyanato-,ethyl ester (CAS 116146-08-8), with molecular formula C16H21N3O3 and molecular weight 303.16 g/mol. IUPAC: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-propylpyridine-3-carboxylic acid.
Chemical Property Profile of Benzoic acid,2-chloro-5-isocyanato-,ethyl ester
Property Insights of Benzoic acid,2-chloro-5-isocyanato-,ethyl ester
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoic acid,2-chloro-5-isocyanato-,ethyl ester. The TPSA of 91.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid,2-chloro-5-isocyanato-,ethyl ester. Following Lipinski's Rule of Five, Benzoic acid,2-chloro-5-isocyanato-,ethyl ester has 2 hydrogen bond donor(s) and 5 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 Benzoic acid,2-chloro-5-isocyanato-,ethyl ester?
The CAS number of Benzoic acid,2-chloro-5-isocyanato-,ethyl ester is 116146-08-8.
What is the molecular formula of Benzoic acid,2-chloro-5-isocyanato-,ethyl ester?
The molecular formula of Benzoic acid,2-chloro-5-isocyanato-,ethyl ester is C16H21N3O3.
What is the molecular weight of Benzoic acid,2-chloro-5-isocyanato-,ethyl ester?
The molecular weight of Benzoic acid,2-chloro-5-isocyanato-,ethyl ester is 303.16 g/mol.
Where can I buy Benzoic acid,2-chloro-5-isocyanato-,ethyl ester?
You can request a quote for Benzoic acid,2-chloro-5-isocyanato-,ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid,2-chloro-5-isocyanato-,ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid,2-chloro-5-isocyanato-,ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.