bis(3-(hydroxymethyl)azetidin-3-ol); oxalic acid - ≥97% , CAS No.1946021-31-3

CAS: 1946021-31-3 Cat. No.: B175422 Molecular Weight: 296.276 EC Number: 892-976-7 PubChem CID: 118998413

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(CN1)(CO)O.C1C(CN1)(CO)O.C(=O)(C(=O)O)O
• IUPAC Name: 3-(hydroxymethyl)azetidin-3-ol;oxalic acid
• InChIKey: KTMLHKNKZCXZAA-UHFFFAOYSA-N
• INCHI: 1S/2C4H9NO2.C2H2O4/c2*6-3-4(7)1-5-2-4;3-1(4)2(5)6/h2*5-7H,1-3H2;(H,3,4)(H,5,6)
• PubChem CID: 118998413
• Molecular Weight: 296.276

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Tertiary alcohols 1,3-aminoalcohols Azetidines 1,2-aminoalcohols Dialkylamines Carboxylic acids Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Dicarboxylic acid or derivatives - Tertiary alcohol - 1,3-aminoalcohol - Azetidine - 1,2-aminoalcohol - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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: 296.270 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 296.122 Da
• Monoisotopic Mass: 296.122 Da
• Topological Polar Surface Area: 180.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 142.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 3

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