Calystegine A5

Base Information

• Chemical Name: Calystegine A5
• CAS No.: 165905-26-0
• Molecular Formula: C7H13 N O3
• Molecular Weight: 159.18
• ChEMBL ID: CHEMBL3233943
• Nikkaji Number: J655.189K
• Wikidata: Q104920756
• Mol file: 165905-26-0.mol

Synonyms:Calystegine A5;165905-26-0;Calystegin A5;(1R,3S,4S,5R)-8-AZABICYCLO[3.2.1]OCTANE-1,3,4-TRIOL;8-Azabicyclo(3.2.1)octane-1,3,4-triol, (1R,3S,4S,5R)-;CHEMBL3233943;AKOS040735614;NS00094402

Chemical Property of Calystegine A5

Chemical Property:

• Boiling Point: 334.4±42.0 °C(Predicted)
• PKA: 13.99±0.60(Predicted)
• PSA: 0.00000
• Density: 1.520±0.06 g/cm3(Predicted)
• LogP: 0.00000
• XLogP3: -1.5
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 159.08954328
• Heavy Atom Count: 11
• Complexity: 175

Purity/Quality:

98% ^*data from raw suppliers

Calystegine A5 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CC2(CC(C(C1N2)O)O)O
• Isomeric SMILES: C1C[C@]2(C[C@@H]([C@H]([C@@H]1N2)O)O)O
• Uses: Calystegine A5 is used in treatment of Darier disease using an agent that restores E-cadherin trafficking in Darier keratinocytes and formation of adherens junctions.