1,2,7-Trihydroxy-3-(hydroxymethyl)hexahydro-1H-pyrrolizine , CAS No.500091

CAS: 500091 Cat. No.: T1302460 Molecular Weight: 189.21

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN2C(C(C(C2C1O)O)O)CO
• IUPAC Name: 3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
• InChIKey: AIQMLBKBQCVDEY-UHFFFAOYSA-N
• INCHI: 1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2
• Molecular Weight: 189.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolizidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolizidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolizidines
• Alternative Parents: N-alkylpyrrolidines Trialkylamines Secondary alcohols 1,2-aminoalcohols Polyols Azacyclic compounds Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Pyrrolizidine - N-alkylpyrrolidine - Pyrrolidine - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - 1,2-aminoalcohol - Polyol - Azacycle - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolizidines. These are compounds containing a pyrrolizidine, which is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom.
• 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: 189.210 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 189.1 Da
• Monoisotopic Mass: 189.1 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 201.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 5
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1