clorhidrato de 2-N-Cbz-Butano-1，2-diamina - ≥95% , CAS No.1179361-76-2

CAS: 1179361-76-2 Cat. No.: N732344 Peso molecular: 258.74 PubChem CID: 45072684

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCC(CN)NC(=O)OCC1=CC=CC=C1.Cl
• IUPAC Name: benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride
• InChIKey: PBPSHGQKMAMCHU-UHFFFAOYSA-N
• INCHI: 1S/C12H18N2O2.ClH/c1-2-11(8-13)14-12(15)16-9-10-6-4-3-5-7-10;/h3-7,11H,2,8-9,13H2,1H3,(H,14,15);1H
• Isómeros SMILES: CCC(CN)NC(=O)OCC1=CC=CC=C1.Cl
• CAS alternativo: 1179361-76-2
• PubChem CID: 45072684
• Peso molecular: 258.74

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Carbamate esters Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Carbamic acid ester - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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: 258.740 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 258.114 Da
• Monoisotopic Mass: 258.114 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 203.000
• 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: 2

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