RefChem:337104
TL;DR: RefChem:337104 (CAS 87997-50-0) is a chemical compound with molecular formula C22H24N2O4S and molecular weight 412.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;2-hydroxy-2-oxoacetate
Also Known As: 11-(3-Dimethylaminopropyl)-6,11-dihydrodibenzo(b,e)thiepin-11-carbonitrile hydrogen oxalate, 6,11-Dihydro-11-(3-(dimethylamino)propyl)dibenzo(b,e)thiepin-11-carbonitrile ethanedioate, Dibenzo(b,e)thiepin-11-carbonitrile, 6,11-dihydro-11-(3-(dimethylamino)propyl)-, ethanedioate (1:1), DIBENZO(b,e)THIEPIN-11-CARBONITRILE, 6,11-DIHYDRO-11-(3-(DIMETHYLAMINO)PROPYL)-,, 3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium; 2-hydroxy-2-oxoacetate
| Molecular Formula | C22H24N2O4S |
|---|---|
| Molecular Weight | 412.15 g/mol |
| LogP | 0.85 |
| Topological Polar Surface Area | 131.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 412.1457 |
| Heavy Atoms | 29 |
| Complexity | 518.0 |
Chemical Identifiers
| CAS Number | 87997-50-0 |
|---|---|
| SMILES | C[NH+](C)CCCC1(C2=CC=CC=C2CSC3=CC=CC=C31)C#N.C(=O)(C(=O)[O-])O |
| InChIKey | NGVBAIYSMAZTCC-UHFFFAOYSA-N |
Product Overview
RefChem:337104 (CAS 87997-50-0), with molecular formula C22H24N2O4S and molecular weight 412.15 g/mol. IUPAC: 3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;2-hydroxy-2-oxoacetate.
Chemical Property Profile of RefChem:337104
Property Insights of RefChem:337104
The XLogP value of 0.85 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:337104. The TPSA of 131.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:337104. Following Lipinski's Rule of Five, RefChem:337104 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:337104?
The CAS number of RefChem:337104 is 87997-50-0.
What is the molecular formula of RefChem:337104?
The molecular formula of RefChem:337104 is C22H24N2O4S.
What is the molecular weight of RefChem:337104?
The molecular weight of RefChem:337104 is 412.15 g/mol.
Where can I buy RefChem:337104?
You can request a quote for RefChem:337104 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:337104?
Yes, KEHONG BIO provides custom synthesis services for RefChem:337104 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.