RefChem:1083341
TL;DR: RefChem:1083341 (CAS 87033-51-0) is a chemical compound with molecular formula C22H23N2O4S- and molecular weight 411.13785 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile;2-hydroxy-2-oxoacetate
Also Known As: cis-11-(3-Dimethylaminopropyl)-10,11-dihydrodibenzo(b,f)thiepin-10-carbonitrile oxalate, Dibenzo(b,f)thiepin-10-carbonitrile, 10,11-dihydro-11-(3-(dimethylamino)propyl)-, cis-, ethanedioate (1:1), 6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile; 2-hydroxy-2-oxoacetate, DIBENZO(b,f)THIEPIN-10-CARBONITRILE, 10,11-DIHYDRO-11-(3-(DIMETHYLAMINO)PROPYL)-
Technical Specifications
| Molecular Formula | C22H23N2O4S- |
| Molecular Weight | 411.13785 g/mol |
| XLogP | 2.7 |
| Topological Polar Surface Area (TPSA) | 130.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 411.13785 Da |
| Heavy Atoms | 29 |
| Complexity | 505.0 |
| SMILES | CN(C)CCCC1C(C2=CC=CC=C2SC3=CC=CC=C13)C#N.C(=O)(C(=O)[O-])O |
| InChIKey | YNWDETZEXVPRAI-UHFFFAOYSA-M |
Chemical Property Profile of RefChem:1083341
Property Insights of RefChem:1083341
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1083341. The TPSA of 130.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1083341. Following Lipinski's Rule of Five, RefChem:1083341 has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of RefChem:1083341?
The CAS number of RefChem:1083341 is 87033-51-0.
What is the molecular formula of RefChem:1083341?
The molecular formula of RefChem:1083341 is C22H23N2O4S-.
What is the molecular weight of RefChem:1083341?
The molecular weight of RefChem:1083341 is 411.13785 g/mol.
Where can I buy RefChem:1083341?
You can request a quote for RefChem:1083341 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for RefChem:1083341?
Yes, CoreyChem provides custom synthesis services for RefChem:1083341 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.