Calystegine B4

Base Information

• Chemical Name: Calystegine B4
• CAS No.: 184046-85-3
• Molecular Formula: C7H13NO4
• Molecular Weight: 175.18
• UNII: Q29YLG74LW
• DSSTox Substance ID: DTXSID501317306
• Nikkaji Number: J831.230C
• Wikidata: Q105003864
• Metabolomics Workbench ID: 130751
• ChEMBL ID: CHEMBL3233945
• Mol file: 184046-85-3.mol

Synonyms:1,2,3,4-tetrahydroxy-nor-tropane;calystegine B(2);calystegine B(3);calystegine B(4);calystegine B2;calystegine B3;calystegine B4

Chemical Property of Calystegine B4

Chemical Property:

• Boiling Point: 341.0±42.0 °C(Predicted)
• PKA: 13.45±0.70(Predicted)
• Density: 1.722±0.06 g/cm3(Predicted)
• XLogP3: -2.4
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 175.08445790
• Heavy Atom Count: 12
• Complexity: 200

Purity/Quality:

98% ^*data from raw suppliers

Calystegine B4 - 95% min ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CC2(C(C(C(C1N2)O)O)O)O
• Isomeric SMILES: C1C[C@]2([C@H]([C@@H]([C@@H]([C@@H]1N2)O)O)O)O