(+/-)-1-Amino-3-n-(4'-boc-piperazinyl)-2-propanol - ≥95% , CAS No.811841-98-2

CAS: 811841-98-2 Cat. No.: A1358353 Molecular Weight: 259.35 EC Number: 672-208-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCN(CC1)CC(CN)O
• IUPAC Name: tert-butyl 4-(3-amino-2-hydroxypropyl)piperazine-1-carboxylate
• InChIKey: DNMYILASPHUVFX-UHFFFAOYSA-N
• INCHI: 1S/C12H25N3O3/c1-12(2,3)18-11(17)15-6-4-14(5-7-15)9-10(16)8-13/h10,16H,4-9,13H2,1-3H3
• Molecular Weight: 259.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines
        • Level5 Piperazine carboxylic acids and derivatives
          • Level6 Piperazine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxylic acids
• Alternative Parents: N-alkylpiperazines Carbamate esters Trialkylamines Secondary alcohols Organic carbonic acids and derivatives 1,2-aminoalcohols Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperazine-1-carboxylic acid - N-alkylpiperazine - Carbamic acid ester - 1,2-aminoalcohol - Carbonic acid derivative - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Azacycle - Hydrocarbon derivative - Organic oxide - Primary amine - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Primary aliphatic amine - Carbonyl group - Amine - Alcohol - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine ring substituted by one or more 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: 259.350 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 259.19 Da
• Monoisotopic Mass: 259.19 Da
• Topological Polar Surface Area: 79.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 270.000
• 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