C28-H31-N-O3-S.Cl-H
TL;DR: C28-H31-N-O3-S.Cl-H (CAS 34289-02-6) 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]-1,3-dihydroisothiochromen-4-ol chloride
Also Known As: 3,4-Dihydro-7-methoxy-3-phenyl-4-hydroxy-4-(p-(2-(1-pyrrolidyl)ethoxy)phenyl)-1H-2-benzothiapyran hydrochloride, 1H-2-Benzothiopyran-4-ol, 3,4-dihydro-7-methoxy-3-phenyl-4-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, hydrochloride, 7-methoxy-3-phenyl-4-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-1,3-dihydroisothiochromen-4-ol chloride, 1H-2-BENZOTHIOPYRAN-4-OL, 3,4-DIHYDRO-7-METHOXY-3-PHENYL-4-(4-(2-(1-PYRROLIDINYL, 1H-2-BENZOTHIOPYRAN-4-OL, 3,4-DIHYDRO-7-METHOXY-3-PHENYL-4-(4-(2-(1-PYRROLIDINYL)ETHOXY)PHENYL)-, HYDROCHLORIDE (1:1)
| Molecular Formula | C28H32ClNO3S |
|---|---|
| Molecular Weight | 497.18 g/mol |
| LogP | 0.98 |
| 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 | 34289-02-6 |
|---|---|
| SMILES | COC1=CC2=C(C=C1)C(C(SC2)C3=CC=CC=C3)(C4=CC=C(C=C4)OCC[NH+]5CCCC5)O.[Cl-] |
| InChIKey | GFDYUEGJIZAHKJ-UHFFFAOYSA-N |
Product Overview
C28-H31-N-O3-S.Cl-H (CAS 34289-02-6), 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]-1,3-dihydroisothiochromen-4-ol chloride.
Chemical Property Profile of C28-H31-N-O3-S.Cl-H
Property Insights of C28-H31-N-O3-S.Cl-H
The XLogP value of 0.98 suggests moderate lipophilicity, balancing water solubility and membrane permeability for C28-H31-N-O3-S.Cl-H. The TPSA of 68.4 Ų falls within the moderate polarity range, balancing permeability and solubility for C28-H31-N-O3-S.Cl-H. Following Lipinski's Rule of Five, C28-H31-N-O3-S.Cl-H 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 C28-H31-N-O3-S.Cl-H?
The CAS number of C28-H31-N-O3-S.Cl-H is 34289-02-6.
What is the molecular formula of C28-H31-N-O3-S.Cl-H?
The molecular formula of C28-H31-N-O3-S.Cl-H is C28H32ClNO3S.
What is the molecular weight of C28-H31-N-O3-S.Cl-H?
The molecular weight of C28-H31-N-O3-S.Cl-H is 497.18 g/mol.
Where can I buy C28-H31-N-O3-S.Cl-H?
You can request a quote for C28-H31-N-O3-S.Cl-H directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C28-H31-N-O3-S.Cl-H?
Yes, KEHONG BIO provides custom synthesis services for C28-H31-N-O3-S.Cl-H and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.