RefChem:1083333
TL;DR: RefChem:1083333 (CAS 60816-68-4) is a chemical compound with molecular formula C17H21Br2ClN2S and molecular weight 477.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepin-5-ium-5-yl)propyl-methylazanium dibromide
Also Known As: SQ 10638, Dibenzo(b,f)(1,4)thiazepine, 8-chloro-10,11-dihydro-10-(3-methylaminopropyl)-, dihydrobromide, hydrate, 3-(3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepin-5-ium-5-yl)propyl-methylazanium dibromide, Dibenzo[b,f][1,4]thiazepine-10(11H)-propanamine, 8-chloro-N-methyl-, dihydrobromide, monohydrate
| Molecular Formula | C17H21Br2ClN2S |
|---|---|
| Molecular Weight | 477.95 g/mol |
| LogP | -3.89 |
| Topological Polar Surface Area | 46.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 479.946 |
| Heavy Atoms | 23 |
| Complexity | 328.0 |
Chemical Identifiers
| CAS Number | 60816-68-4 |
|---|---|
| SMILES | C[NH2+]CCC[NH+]1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl.[Br-].[Br-] |
| InChIKey | FMHPBLNPHBCSLP-UHFFFAOYSA-N |
Product Overview
RefChem:1083333 (CAS 60816-68-4), with molecular formula C17H21Br2ClN2S and molecular weight 477.95 g/mol. IUPAC: 3-(3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepin-5-ium-5-yl)propyl-methylazanium dibromide.
Chemical Property Profile of RefChem:1083333
Property Insights of RefChem:1083333
The XLogP value of -3.89 indicates that RefChem:1083333 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 46.4 Ų, RefChem:1083333 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:1083333 has 2 hydrogen bond donor(s) and 3 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:1083333?
The CAS number of RefChem:1083333 is 60816-68-4.
What is the molecular formula of RefChem:1083333?
The molecular formula of RefChem:1083333 is C17H21Br2ClN2S.
What is the molecular weight of RefChem:1083333?
The molecular weight of RefChem:1083333 is 477.95 g/mol.
Where can I buy RefChem:1083333?
You can request a quote for RefChem:1083333 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1083333?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1083333 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.