benzyl (2S)-2-{8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl}pyrrolidine-1-carboxylate - ≥97% , CAS No.1420478-88-1

CAS: 1420478-88-1 Cat. No.: B174106 Peso molecular: 416.279 Número EC: 817-665-5

GRADE & PURITY ≥97%

Synonyms

1-Pyrrolidinecarboxylic acid, 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-, phenylmethyl ester, (2S)- | Benzyl 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate, (S)- | 1-PYRROLIDINECARBOXYLIC ACID 2-(8-AMINO-1-BROMOIMIDAZO(1,5-A)PY

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1-Pyrrolidinecarboxylic acid, 2-(8-amino-1-bromoimidazo[1, 5-a]pyrazin-3-yl)-, phenylmethyl ester, (2S)- | Benzyl 2-(8-amino-1-bromoimidazo[1, 5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate, (S)- | 1-PYRROLIDINECARBOXYLIC ACID 2-(8-AMINO-1-BROMOIMIDAZO(1, 5-A)PY

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1CC(N(C1)C(=O)OCC2=CC=CC=C2)C3=NC(=C4N3C=CN=C4N)Br
• IUPAC Name: benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
• InChIKey: DLXYYJDQLZHBNU-ZDUSSCGKSA-N
• INCHI: 1S/C18H18BrN5O2/c19-15-14-16(20)21-8-10-24(14)17(22-15)13-7-4-9-23(13)18(25)26-11-12-5-2-1-3-6-12/h1-3,5-6,8,10,13H,4,7,9,11H2,(H2,20,21)/t13-/m0/s1
• Isómeros SMILES: C1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)C3=NC(=C4N3C=CN=C4N)Br
• Peso molecular: 416.279
• Reaxy-Rn: 38267158
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38267158&ln=

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: Imidazo[1,5-a]pyrazines Pyrrolidine carboxylic acids Aminopyrazines N-substituted imidazoles Imidolactams Aryl bromides Heteroaromatic compounds Carbamate esters Azacyclic compounds Primary amines Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzyloxycarbonyl - Imidazo[1,5-a]pyrazine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Aminopyrazine - N-substituted imidazole - Aryl bromide - Pyrazine - Aryl halide - Imidolactam - Pyrrolidine - Azole - Carbamic acid ester - Imidazole - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Amine - Organobromide - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic 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: 416.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 415.064 Da
• Monoisotopic Mass: 415.064 Da
• Topological Polar Surface Area: 85.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 504.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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