3-(Hydroxymethyl)pyrrolidin-3-ol - ≥98% , CAS No.1363381-92-3

CAS: 1363381-92-3 Cat. No.: H1059041 Molecular Weight: 117.15 PubChem CID: 71649879

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CNCC1(CO)O
• IUPAC Name: 3-(hydroxymethyl)pyrrolidin-3-ol
• InChIKey: IEVFAEYHOYSFTH-UHFFFAOYSA-N
• INCHI: 1S/C5H11NO2/c7-4-5(8)1-2-6-3-5/h6-8H,1-4H2
• Isomeric SMILES: C1CNCC1(CO)O
• PubChem CID: 71649879
• Molecular Weight: 117.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidines
• Alternative Parents: Tertiary alcohols 1,3-aminoalcohols 1,2-diols 1,2-aminoalcohols Dialkylamines Azacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,3-aminoalcohol - Tertiary alcohol - Pyrrolidine - 1,2-aminoalcohol - 1,2-diol - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Primary alcohol - Amine - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidines. These are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 117.150 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 117.079 Da
• Monoisotopic Mass: 117.079 Da
• Topological Polar Surface Area: 52.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 86.500
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1