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 Molecular Weight: 416.279 EC Number: 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

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

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)C3=NC(=C4N3C=CN=C4N)Br
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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