RefChem:1099276
TL;DR: RefChem:1099276 (CAS 37014-83-8) is a chemical compound with molecular formula C21H29NO4S2 and molecular weight 423.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl-[3-(5-phenyl-3,4-dihydro-2H-1-benzothiepin-5-yl)propyl]azanium;hydrogen sulfate
Also Known As: 2,3,4,5-Tetrahydro-N,N-dimethyl-5-phenyl-1-benzothiepin-5-propanamine sulfate, 1-Benzothiepin-5-propanamine, 2,3,4,5-tetrahydro-N,N-dimethyl-5-phenyl-, sulfate (1:1), 5-(3-Dimethylaminopropyl)-5-phenyl-2,3,4,5-tetrahydro-1-benzothiepin hydrogen sulfate, dimethyl-[3-(5-phenyl-3,4-dihydro-2H-1-benzothiepin-5-yl)propyl]azanium;hydrogen sulfate, 1-BENZOTHIEPIN-5-PROPANAMINE, 2,3,4,5-TETRAHYDRO-N,N-DIMETHYL-5-PHENYL-, SULFATE
| Molecular Formula | C21H29NO4S2 |
|---|---|
| Molecular Weight | 423.15 g/mol |
| LogP | 2.79 |
| Topological Polar Surface Area | 116.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 423.1538 |
| Heavy Atoms | 28 |
| Complexity | 426.0 |
Chemical Identifiers
| CAS Number | 37014-83-8 |
|---|---|
| SMILES | C[NH+](C)CCCC1(CCCSC2=CC=CC=C21)C3=CC=CC=C3.OS(=O)(=O)[O-] |
| InChIKey | UGDNRBHZCNXAAT-UHFFFAOYSA-N |
Product Overview
RefChem:1099276 (CAS 37014-83-8), with molecular formula C21H29NO4S2 and molecular weight 423.15 g/mol. IUPAC: dimethyl-[3-(5-phenyl-3,4-dihydro-2H-1-benzothiepin-5-yl)propyl]azanium;hydrogen sulfate.
Chemical Property Profile of RefChem:1099276
Property Insights of RefChem:1099276
The XLogP value of 2.79 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1099276. The TPSA of 116.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1099276. Following Lipinski's Rule of Five, RefChem:1099276 has 2 hydrogen bond donor(s) and 5 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:1099276?
The CAS number of RefChem:1099276 is 37014-83-8.
What is the molecular formula of RefChem:1099276?
The molecular formula of RefChem:1099276 is C21H29NO4S2.
What is the molecular weight of RefChem:1099276?
The molecular weight of RefChem:1099276 is 423.15 g/mol.
Where can I buy RefChem:1099276?
You can request a quote for RefChem:1099276 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1099276?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1099276 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.