2-(1-Boc-piperazin-4-yl)-acetic acid 2H2O - ≥97% , CAS No.1049785-94-5

CAS: 1049785-94-5 Cat. No.: B179017 Peso molecular: 280.3

GRADE & PURITY ≥97%

Synonyms

1049785-94-5 | [4-(tert-butoxycarbonyl)piperazin-1-yl]acetic acid dihydrate | DS-3019 | AKOS015996537 | DGAIWMBOPSWHBS-UHFFFAOYSA-N | 2-(1-Boc-piperazin-4-yl)-acetic acid 2H2O | A896098 | 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;d

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1049785-94-5 | [4-(tert-butoxycarbonyl)piperazin-1-yl]acetic acid dihydrate | DS-3019 | AKOS015996537 | DGAIWMBOPSWHBS-UHFFFAOYSA-N | 2-(1-Boc-piperazin-4-yl)-acetic acid 2H2O | A896098 | 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;d

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCN(CC1)CC(=O)O.O.O
• IUPAC Name: 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;dihydrate
• InChIKey: DGAIWMBOPSWHBS-UHFFFAOYSA-N
• INCHI: 1S/C11H20N2O4.2H2O/c1-11(2,3)17-10(16)13-6-4-12(5-7-13)8-9(14)15;;/h4-8H2,1-3H3,(H,14,15);2*1H2
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCN(CC1)CC(=O)O.O.O
• Peso molecular: 280.3
• Reaxy-Rn: 44578572
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=44578572&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acids
• Alternative Parents: Piperazine carboxylic acids N-alkylpiperazines Carbamate esters Trialkylamines Organic carbonic acids and derivatives Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid - Piperazine-1-carboxylic acid - N-alkylpiperazine - 1,4-diazinane - Piperazine - Carbamic acid ester - Carbonic acid derivative - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Amine - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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

Propiedades químicas y físicas

• Peso molecular: 280.320 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 280.163 Da
• Monoisotopic Mass: 280.163 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 290.000
• 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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