RefChem:234599
TL;DR: RefChem:234599 (CAS 88313-52-4) is a chemical compound with molecular formula C32H72N4O11P2S2 and molecular weight 814.41 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis(3-[2-(1-adamantylmethylamino)ethylamino]propylsulfanylphosphonic acid);pentahydrate
Also Known As: C16H31N2O3PS.5/2H2O, C16-H31-N2-O3-P-S.5/2H2-O, 1-Propanethiol, 3-((2-((tricyclo(3.3.1.1(sup 3,7))dec-1-ylmethyl)amino)ethyl)amino)-, dihydrogen phosphate (ester), hydrate (2:5), S-(N-(N-(Adamantyl-1-methyl)-2-aminoethyl)-3-aminopropyl)thiophosphoric acid hydrate (2:5), 3-[2-(1-adamantylmethylamino)ethylamino]propylsulfanylphosphonic acid pentahydrate
| Molecular Formula | C32H72N4O11P2S2 |
|---|---|
| Molecular Weight | 814.41 g/mol |
| LogP | 1.07 |
| Topological Polar Surface Area | 219.0 Ų |
| Hydrogen Bond Donors | 13 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 20 |
| Exact Mass | 814.41144 |
| Heavy Atoms | 51 |
| Complexity | 402.0 |
Chemical Identifiers
| CAS Number | 88313-52-4 |
|---|---|
| SMILES | C1C2CC3CC1CC(C2)(C3)CNCCNCCCSP(=O)(O)O.C1C2CC3CC1CC(C2)(C3)CNCCNCCCSP(=O)(O)O.O.O.O.O.O |
| InChIKey | AOQWEHHKNKVUJT-UHFFFAOYSA-N |
Product Overview
RefChem:234599 (CAS 88313-52-4), with molecular formula C32H72N4O11P2S2 and molecular weight 814.41 g/mol. IUPAC: bis(3-[2-(1-adamantylmethylamino)ethylamino]propylsulfanylphosphonic acid);pentahydrate.
Chemical Property Profile of RefChem:234599
Property Insights of RefChem:234599
The XLogP value of 1.07 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:234599. The TPSA of 219.0 Ų indicates high polarity, suggesting RefChem:234599 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:234599 has 13 hydrogen bond donor(s) and 17 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:234599?
The CAS number of RefChem:234599 is 88313-52-4.
What is the molecular formula of RefChem:234599?
The molecular formula of RefChem:234599 is C32H72N4O11P2S2.
What is the molecular weight of RefChem:234599?
The molecular weight of RefChem:234599 is 814.41 g/mol.
Where can I buy RefChem:234599?
You can request a quote for RefChem:234599 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:234599?
Yes, KEHONG BIO provides custom synthesis services for RefChem:234599 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.