RefChem:337099
TL;DR: RefChem:337099 (CAS 87997-49-7) is a chemical compound with molecular formula C21H22N2O4S and molecular weight 398.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)ethyl-dimethylazanium;2-hydroxy-2-oxoacetate
Also Known As: C19H20N2S.C2H2O4.1/2H2O, 11-(2-Dimethylaminoethyl)-6,11-dihydrodibenzo(b,e)thiepin-11-carbonitrile oxalate hemihydrate, C19-H20-N2-S.C2-H2-O4.1/2H2-O, Dibenzo(b,e)thiepin-11-carbonitrile, 6,11-dihydro-11-(2-(dimethylamino)ethyl)-, ethanedioate,hydrate (2:2:1), 2-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)ethyl-dimethylazanium;2-hydroxy-2-oxoacetate
| Molecular Formula | C21H22N2O4S |
|---|---|
| Molecular Weight | 398.13 g/mol |
| LogP | 0.46 |
| Topological Polar Surface Area | 131.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 398.13004 |
| Heavy Atoms | 28 |
| Complexity | 504.0 |
Chemical Identifiers
| CAS Number | 87997-49-7 |
|---|---|
| SMILES | C[NH+](C)CCC1(C2=CC=CC=C2CSC3=CC=CC=C31)C#N.C(=O)(C(=O)[O-])O |
| InChIKey | JBJGHWZXZBQYOA-UHFFFAOYSA-N |
Product Overview
RefChem:337099 (CAS 87997-49-7), with molecular formula C21H22N2O4S and molecular weight 398.13 g/mol. IUPAC: 2-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)ethyl-dimethylazanium;2-hydroxy-2-oxoacetate.
Chemical Property Profile of RefChem:337099
Property Insights of RefChem:337099
The XLogP value of 0.46 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:337099. The TPSA of 131.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:337099. Following Lipinski's Rule of Five, RefChem:337099 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:337099?
The CAS number of RefChem:337099 is 87997-49-7.
What is the molecular formula of RefChem:337099?
The molecular formula of RefChem:337099 is C21H22N2O4S.
What is the molecular weight of RefChem:337099?
The molecular weight of RefChem:337099 is 398.13 g/mol.
Where can I buy RefChem:337099?
You can request a quote for RefChem:337099 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:337099?
Yes, KEHONG BIO provides custom synthesis services for RefChem:337099 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.