1-Boc-4-cianometil piperazina - ≥98% , CAS No.77290-31-4

CAS: 77290-31-4 Cat. No.: B186550 Peso molecular: 225.3

GRADE & PURITY ≥98%

Synonyms

4-(cyanomethyl)-1-piperazinecarboxylic acid tert-butyl ester | 1-tert-Butyloxycarbonylpiperazine-4-acetonitrile | MFCD06795916 | AKOS000276615 | SB38696 | EN300-64778 | SCHEMBL434435 | F2158-0123 | SY180218 | A839026 | tert-butyl4-(cyanomethyl)piperazine-

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

4-(cyanomethyl)-1-piperazinecarboxylic acid tert-butyl ester | 1-tert-Butyloxycarbonylpiperazine-4-acetonitrile | MFCD06795916 | AKOS000276615 | SB38696 | EN300-64778 | SCHEMBL434435 | F2158-0123 | SY180218 | A839026 | tert-butyl4-(cyanomethyl)piperazine-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488199986
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199986
• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCN(CC1)CC#N
• IUPAC Name: tert-butyl 4-(cyanomethyl)piperazine-1-carboxylate
• InChIKey: OJUKCGDZZNLDPC-UHFFFAOYSA-N
• INCHI: 1S/C11H19N3O2/c1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14/h5-9H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCN(CC1)CC#N
• Peso molecular: 225.3
• Reaxy-Rn: 11039766
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11039766&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxylic acids
• Alternative Parents: N-alkylpiperazines Carbamate esters Trialkylamines Alpha-aminonitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperazine-1-carboxylic acid - N-alkylpiperazine - Carbamic acid ester - Tertiary amine - Tertiary aliphatic amine - Alpha-aminonitrile - Carbonitrile - Nitrile - Azacycle - Cyanide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 225.290 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 225.148 Da
• Monoisotopic Mass: 225.148 Da
• Topological Polar Surface Area: 56.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 292.000
• 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