3-(2-Chloro-4-isocyanatophenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one
TL;DR: 3-(2-Chloro-4-isocyanatophenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one (CAS 97659-35-3) is a chemical compound with molecular formula C13H12ClN3O3 and molecular weight 293.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-tert-butyl-3-(2-chloro-4-isocyanatophenyl)-1,3,4-oxadiazol-2-one
Also Known As: 3- -5- -1,3,4-oxadiazol-2 -one, 3-(2-Chloro-4-isocyanatophenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one, 3-(2-chloro-4-isocyanato-phenyl)-5-tert-butyl-1,3,4-oxadiazol-2-one, 5-tert-butyl-3-(2-chloro-4-isocyanatophenyl)-1,3,4-oxadiazol-2(3h)-one, 5-tert-butyl-3-(2-chloro-4-isocyanatophenyl)-1,3,4-oxadiazol-2-one
| Molecular Formula | C13H12ClN3O3 |
|---|---|
| Molecular Weight | 293.06 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 71.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 293.05673 |
| Heavy Atoms | 20 |
| Complexity | 480.0 |
Chemical Identifiers
| CAS Number | 97659-35-3 |
|---|---|
| SMILES | CC(C)(C)C1=NN(C(=O)O1)C2=C(C=C(C=C2)N=C=O)Cl |
| InChIKey | WSQMDTRLPZJJGY-UHFFFAOYSA-N |
Product Overview
3-(2-Chloro-4-isocyanatophenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one (CAS 97659-35-3), with molecular formula C13H12ClN3O3 and molecular weight 293.06 g/mol. IUPAC: 5-tert-butyl-3-(2-chloro-4-isocyanatophenyl)-1,3,4-oxadiazol-2-one.
Chemical Property Profile of 3-(2-Chloro-4-isocyanatophenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one
Property Insights of 3-(2-Chloro-4-isocyanatophenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one
The XLogP value of 4.2 indicates that 3-(2-Chloro-4-isocyanatophenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 71.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(2-Chloro-4-isocyanatophenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one. Following Lipinski's Rule of Five, 3-(2-Chloro-4-isocyanatophenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one has 0 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 3-(2-Chloro-4-isocyanatophenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one?
The CAS number of 3-(2-Chloro-4-isocyanatophenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one is 97659-35-3.
What is the molecular formula of 3-(2-Chloro-4-isocyanatophenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one?
The molecular formula of 3-(2-Chloro-4-isocyanatophenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one is C13H12ClN3O3.
What is the molecular weight of 3-(2-Chloro-4-isocyanatophenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one?
The molecular weight of 3-(2-Chloro-4-isocyanatophenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one is 293.06 g/mol.
Where can I buy 3-(2-Chloro-4-isocyanatophenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one?
You can request a quote for 3-(2-Chloro-4-isocyanatophenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(2-Chloro-4-isocyanatophenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one?
Yes, KEHONG BIO provides custom synthesis services for 3-(2-Chloro-4-isocyanatophenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.