1-((1S,2S)-1-Hydroxy-1-(4-hydroxyphenyl)propan-2-yl)-4-phenylpiperidin-4-ol methanesulfonate trihydrate

Base Information

• Chemical Name: 1-((1S,2S)-1-Hydroxy-1-(4-hydroxyphenyl)propan-2-yl)-4-phenylpiperidin-4-ol methanesulfonate trihydrate
• CAS No.: 189894-57-3
• Molecular Formula: C21H35NO9S
• Molecular Weight: 477.5784
• UNII: BD2A56I30W
• DSSTox Substance ID: DTXSID60940514
• Wikidata: Q27274604
• NCI Thesaurus Code: C61981
• ChEMBL ID: CHEMBL3989673
• Mol file: 189894-57-3.mol

Synonyms:1-(4-hydroxyphenyl)-2-(4-hydroxy-4-phenylpiperidino)-1-propanol;CP 101,606;CP-101,606;CP-101606;CP101,606;traxoprodil;traxoprodil mesylate

Chemical Property of 1-((1S,2S)-1-Hydroxy-1-(4-hydroxyphenyl)propan-2-yl)-4-phenylpiperidin-4-ol methanesulfonate trihydrate

Chemical Property:

• PSA: 154.37000
• LogP: 3.12750
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 477.20325287
• Heavy Atom Count: 32
• Complexity: 473

Purity/Quality:

98%,99%, ^*data from raw suppliers

Traxoprodilmesylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)(C3=CC=CC=C3)O.CS(=O)(=O)O.O.O.O
• Isomeric SMILES: C[C@@H]([C@H](C1=CC=C(C=C1)O)O)N2CCC(CC2)(C3=CC=CC=C3)O.CS(=O)(=O)O.O.O.O