Calystegine B1 , CAS No.127414-86-2

CAS: 127414-86-2 Cat. No.: C968606 PubChem CID: 164245

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C2C(CC(N2)(C(C1O)O)O)O
• IUPAC Name: (1R,2S,3R,5S,6R)-8-azabicyclo[3.2.1]octane-1,2,3,6-tetrol
• InChIKey: BQFFLYRIKODYEN-CXNFULCWSA-N
• INCHI: 1S/C7H13NO4/c9-4-1-3-5(10)2-7(12,8-3)6(4)11/h3-6,8-12H,1-2H2/t3-,4+,5+,6-,7+/m0/s1
• Isomeric SMILES: C1[C@H]2[C@@H](C[C@](N2)([C@H]([C@@H]1O)O)O)O
• Alternate CAS: 127414-86-2
• PubChem CID: 164245
• MeSH Entry Terms: calystegine B(1);calystegine B1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Tropane alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Tropane alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropane alkaloids
• Alternative Parents: Piperidines Pyrrolidines Secondary alcohols Hemiaminals Cyclic alcohols and derivatives Polyols Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Tropane alkaloid - Piperidine - Cyclic alcohol - Pyrrolidine - Hemiaminal - Secondary alcohol - Alkanolamine - Secondary aliphatic amine - Polyol - Azacycle - Secondary amine - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Alcohol - Hydrocarbon derivative - Amine - Organic nitrogen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 175.180 g/mol
• XLogP3: -2.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 175.084 Da
• Monoisotopic Mass: 175.084 Da
• Topological Polar Surface Area: 93.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 200.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1