C28H31NO3S.ClH
TL;DR: C28H31NO3S.ClH (CAS 16879-01-9) is a chemical compound with molecular formula C28H32ClNO3S and molecular weight 497.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-methoxy-3-phenyl-4-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-2,3-dihydrothiochromen-4-ol chloride
Also Known As: 3,4-Dihydro-7-methoxy-3-phenyl-4-hydroxy-4-(p-(2-(1-pyrrolidyl)ethoxy)phenyl)-2H-1-benzothiapyran hydrochloride, 7-methoxy-3-phenyl-4-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-2,3-dihydrothiochromen-4-ol chloride, 2H-1-Benzothiopyran-4-ol, 3,4-dihydro-7-methoxy-3-phenyl-4-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, hydrochloride, 2H-1-BENZOTHIOPYRAN-4-OL, 3,4-DIHYDRO-7-METHOXY-3-PHENYL-4-(4-(2-(1-PYRROLIDINYL
| Molecular Formula | C28H32ClNO3S |
|---|---|
| Molecular Weight | 497.18 g/mol |
| LogP | 0.88 |
| Topological Polar Surface Area | 68.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 497.17914 |
| Heavy Atoms | 34 |
| Complexity | 600.0 |
Chemical Identifiers
| CAS Number | 16879-01-9 |
|---|---|
| SMILES | COC1=CC2=C(C=C1)C(C(CS2)C3=CC=CC=C3)(C4=CC=C(C=C4)OCC[NH+]5CCCC5)O.[Cl-] |
| InChIKey | DLMLIHTZOIAPPS-UHFFFAOYSA-N |
Product Overview
C28H31NO3S.ClH (CAS 16879-01-9), with molecular formula C28H32ClNO3S and molecular weight 497.18 g/mol. IUPAC: 7-methoxy-3-phenyl-4-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-2,3-dihydrothiochromen-4-ol chloride.
Chemical Property Profile of C28H31NO3S.ClH
Property Insights of C28H31NO3S.ClH
The XLogP value of 0.88 suggests moderate lipophilicity, balancing water solubility and membrane permeability for C28H31NO3S.ClH. The TPSA of 68.4 Ų falls within the moderate polarity range, balancing permeability and solubility for C28H31NO3S.ClH. Following Lipinski's Rule of Five, C28H31NO3S.ClH 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 C28H31NO3S.ClH?
The CAS number of C28H31NO3S.ClH is 16879-01-9.
What is the molecular formula of C28H31NO3S.ClH?
The molecular formula of C28H31NO3S.ClH is C28H32ClNO3S.
What is the molecular weight of C28H31NO3S.ClH?
The molecular weight of C28H31NO3S.ClH is 497.18 g/mol.
Where can I buy C28H31NO3S.ClH?
You can request a quote for C28H31NO3S.ClH directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C28H31NO3S.ClH?
Yes, KEHONG BIO provides custom synthesis services for C28H31NO3S.ClH and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.