2-(4-Methylpiperazin-1-yl)propanoic acid - ≥95% , CAS No.938146-50-0

CAS: 938146-50-0 Cat. No.: M1064434 Molecular Weight: 245.15 PubChem CID: 45791573

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C(=O)O)N1CCN(CC1)C.Cl.Cl
• IUPAC Name: 2-(4-methylpiperazin-1-yl)propanoic acid;dihydrochloride
• InChIKey: PKNRKZSHJWXBRW-UHFFFAOYSA-N
• INCHI: 1S/C8H16N2O2.2ClH/c1-7(8(11)12)10-5-3-9(2)4-6-10;;/h7H,3-6H2,1-2H3,(H,11,12);2*1H
• Isomeric SMILES: CC(C(=O)O)N1CCN(CC1)C.Cl.Cl
• PubChem CID: 45791573
• Molecular Weight: 245.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alanine and derivatives
• Alternative Parents: Alpha amino acids N-methylpiperazines Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alanine or derivatives - Alpha-amino acid - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Tertiary amine - Tertiary aliphatic amine - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Hydrochloride - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 172.220 g/mol
• XLogP3: -2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 172.121 Da
• Monoisotopic Mass: 172.121 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 164.000
• 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