RefChem:236254
TL;DR: RefChem:236254 (CAS 82387-05-1) is a chemical compound with molecular formula C20H23NO5S and molecular weight 389.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)propyl-dimethylazanium;2-hydroxy-2-oxoacetate
Also Known As: C18H21NOS.C2H2O4.1/2H2O, 11H-Dibenz(b,f)-1,4-oxathiepin-11-propanamine, N,N-dimethyl-, ethanedioate, hydrate (2:2:1), C18-H21-N-O-S.C2-H2-O4.1/2H2-O, 11-(3-Dimethylaminopropyl)-11H-dibenz(b,f)-1,4-oxathiepin hydrogen oxalate hemihydrate, N,N-Dimethyl-11H-dibenz(b,f)-1,4-oxathiepin-11-propanamine oxalate hydrate (2:2:1)
| Molecular Formula | C20H23NO5S |
|---|---|
| Molecular Weight | 389.13 g/mol |
| LogP | 1.37 |
| Topological Polar Surface Area | 116.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 389.1297 |
| Heavy Atoms | 27 |
| Complexity | 400.0 |
Chemical Identifiers
| CAS Number | 82387-05-1 |
|---|---|
| SMILES | C[NH+](C)CCCC1C2=CC=CC=C2OC3=CC=CC=C3S1.C(=O)(C(=O)[O-])O |
| InChIKey | UKHVIJHVCLILCS-UHFFFAOYSA-N |
Product Overview
RefChem:236254 (CAS 82387-05-1), with molecular formula C20H23NO5S and molecular weight 389.13 g/mol. IUPAC: 3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)propyl-dimethylazanium;2-hydroxy-2-oxoacetate.
Chemical Property Profile of RefChem:236254
Property Insights of RefChem:236254
The XLogP value of 1.37 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:236254. The TPSA of 116.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:236254. Following Lipinski's Rule of Five, RefChem:236254 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:236254?
The CAS number of RefChem:236254 is 82387-05-1.
What is the molecular formula of RefChem:236254?
The molecular formula of RefChem:236254 is C20H23NO5S.
What is the molecular weight of RefChem:236254?
The molecular weight of RefChem:236254 is 389.13 g/mol.
Where can I buy RefChem:236254?
You can request a quote for RefChem:236254 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:236254?
Yes, KEHONG BIO provides custom synthesis services for RefChem:236254 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.