CID 45588145 , CAS No.45588145

CAS: 45588145 Cat. No.: C1368870 Formula: C₁₀H₁₉BF₃N₂O₂- Peso molecolare: 267.08

Storage

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Shipped In

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Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

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Nomi e identificatori

• Sorrisi canonici: [B-](CN1CCN(CC1)C(=O)OC(C)(C)C)(F)(F)F
• IUPAC Name: trifluoro-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]boranuide
• InChIKey: ZMODHXXZBLTZED-UHFFFAOYSA-N
• INCHI: 1S/C10H19BF3N2O2/c1-10(2,3)18-9(17)16-6-4-15(5-7-16)8-11(12,13)14/h4-8H2,1-3H3/q-1
• Peso molecolare: 267.08

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxylic acids
• Alternative Parents: N-alkylpiperazines Carbamate esters Trialkylamines Boronic acid derivatives Alkylhaloboranes Organic metalloid salts Azacyclic compounds Organic oxides Monoalkylboranes Hydrocarbon derivatives Carbonyl compounds Organic anions
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperazine-1-carboxylic acid - N-alkylpiperazine - Carbamic acid ester - Boronic acid derivative - Tertiary amine - Alkylhaloborane - Tertiary aliphatic amine - Azacycle - Organic metalloid salt - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Alkylborane - Monoalkylborane - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Carbonyl group - Organic anion - Aliphatic heteromonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 267.080 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 267.149 Da
• Monoisotopic Mass: 267.149 Da
• Topological Polar Surface Area: 32.800 Ų
• Heavy Atom Count: 18
• Formal Charge: -1
• Complexity: 296.000
• 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: 1

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