RefChem:236253
TL;DR: RefChem:236253 (CAS 82387-07-3) is a chemical compound with molecular formula C20H22ClNO5S and molecular weight 423.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)propyl-dimethylazanium;2-hydroxy-2-oxoacetate
Also Known As: 2-Chloro-N,N-dimethyl-11H-dibenz(b,f)-1,4-oxathiepin-11-propanamine oxalate, 11H-Dibenz(b,f)-1,4-oxathiepin-11-propanamine, 2-chloro-N,N-dimethyl-, ethanedioate, 2-Chloro-11-(3-dimethylaminopropyl)-11H-dibenz(b,f)-1,4-oxathiepin hydrogen oxalate, 11H-DIBENZ(b,f)-1,4-OXATHIEPIN-11-PROPANAMINE, 2-CHLORO-N,N-DIMETHYL-, ETHANEDIO, 3-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)propyl-dimethylazanium; 2-hydroxy-2-oxoacetate
| Molecular Formula | C20H22ClNO5S |
|---|---|
| Molecular Weight | 423.09 g/mol |
| LogP | 2.02 |
| Topological Polar Surface Area | 116.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 423.09073 |
| Heavy Atoms | 28 |
| Complexity | 432.0 |
Chemical Identifiers
| CAS Number | 82387-07-3 |
|---|---|
| SMILES | C[NH+](C)CCCC1C2=C(C=CC(=C2)Cl)OC3=CC=CC=C3S1.C(=O)(C(=O)[O-])O |
| InChIKey | FMFRXLNWRGIFSX-UHFFFAOYSA-N |
Product Overview
RefChem:236253 (CAS 82387-07-3), with molecular formula C20H22ClNO5S and molecular weight 423.09 g/mol. IUPAC: 3-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)propyl-dimethylazanium;2-hydroxy-2-oxoacetate.
Chemical Property Profile of RefChem:236253
Property Insights of RefChem:236253
The XLogP value of 2.02 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:236253. The TPSA of 116.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:236253. Following Lipinski's Rule of Five, RefChem:236253 has 2 hydrogen bond donor(s) and 6 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 RefChem:236253?
The CAS number of RefChem:236253 is 82387-07-3.
What is the molecular formula of RefChem:236253?
The molecular formula of RefChem:236253 is C20H22ClNO5S.
What is the molecular weight of RefChem:236253?
The molecular weight of RefChem:236253 is 423.09 g/mol.
Where can I buy RefChem:236253?
You can request a quote for RefChem:236253 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:236253?
Yes, KEHONG BIO provides custom synthesis services for RefChem:236253 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.