RefChem:1074952
TL;DR: RefChem:1074952 (CAS 52692-74-7) is a chemical compound with molecular formula C31H43N5O9S and molecular weight 661.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propane-1-sulfonate
Also Known As: C10H13N4O5S.C21H30NO4.5/2H2O, Theophyllinyl-7 propane-3 sulfonate de N-butyl-hyoscine [French], Theophyllinyl-7 propane-3 sulfonate de N-butyl-hyoscine, C10-H13-N4-O5-S.C21-H30-N-O4.5/2H2-O, (1R,5S)-9-Butyl-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium 3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propane-1-sulfonate
| Molecular Formula | C31H43N5O9S |
|---|---|
| Molecular Weight | 661.28 g/mol |
| LogP | 0.602 |
| Topological Polar Surface Area | 178.08 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 11 |
| Exact Mass | 661.27814 |
| Heavy Atoms | 46 |
| Complexity | 1767.071 |
Chemical Identifiers
| CAS Number | 52692-74-7 |
|---|---|
| SMILES | CCCC[N+]1([C@@H]2CC(C[C@H]1C3C2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCS(=O)(=O)[O-] |
Product Overview
RefChem:1074952 (CAS 52692-74-7), with molecular formula C31H43N5O9S and molecular weight 661.28 g/mol. IUPAC: [(1R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propane-1-sulfonate.
Chemical Property Profile of RefChem:1074952
Property Insights of RefChem:1074952
The XLogP value of 0.602 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1074952. The TPSA of 178.08 Ų indicates high polarity, suggesting RefChem:1074952 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1074952 has 1 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1074952?
The CAS number of RefChem:1074952 is 52692-74-7.
What is the molecular formula of RefChem:1074952?
The molecular formula of RefChem:1074952 is C31H43N5O9S.
What is the molecular weight of RefChem:1074952?
The molecular weight of RefChem:1074952 is 661.28 g/mol.
Where can I buy RefChem:1074952?
You can request a quote for RefChem:1074952 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1074952?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1074952 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.