tert-butyl 3-bromo-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carboxylate - ≥97% , CAS No.949922-61-6

CAS: 949922-61-6 Cat. No.: T178459 Molecular Weight: 302.17 EC Number: 831-337-9 PubChem CID: 37819064

GRADE & PURITY ≥97%

Synonyms

7-BOC-3-BROMO-5,6-DIHYDRO-8H-IMIDAZO[1,2-A]PYRAZINE | tert-butyl 3-bromo-5,6-dihydroimidazo[1,2-a]pyrazine-7(8H)-carboxylate | 7-Boc-3-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

7-BOC-3-BROMO-5, 6-DIHYDRO-8H-IMIDAZO[1, 2-A]PYRAZINE | tert-butyl 3-bromo-5, 6-dihydroimidazo[1, 2-a]pyrazine-7(8H)-carboxylate | 7-Boc-3-bromo-5, 6, 7, 8-tetrahydroimidazo[1, 2-a]pyrazine

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCN2C(=NC=C2Br)C1
• IUPAC Name: tert-butyl 3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
• InChIKey: YTGNTPFZMKDHEY-UHFFFAOYSA-N
• INCHI: 1S/C11H16BrN3O2/c1-11(2,3)17-10(16)14-4-5-15-8(12)6-13-9(15)7-14/h6H,4-5,7H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCN2C(=NC=C2Br)C1
• PubChem CID: 37819064
• Molecular Weight: 302.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Aryl halides
      • Subclass Aryl bromides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Aryl halides
• Subclass: Aryl bromides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl bromides
• Alternative Parents: N-substituted imidazoles Heteroaromatic compounds Carbamate esters Tertiary amines Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl bromide - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Carbamic acid ester - Tertiary amine - Azacycle - Organoheterocyclic compound - Amine - Organooxygen compound - Organonitrogen compound - Organobromide - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl bromides. These are organic compounds containing the acyl bromide functional 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: 302.170 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 301.043 Da
• Monoisotopic Mass: 301.043 Da
• Topological Polar Surface Area: 47.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 306.000
• 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