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3-bromo-7-[(tert-butoxy)carbonyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine-1-carboxylic acid - 97%, high purity , CAS No.1094091-46-9

COA

Grade & Purity:

≥97%

Cas Number: 1094091-46-9
Molecular Weight: 346.18
EC Number: 852-677-4
PubChem CID: 57635428

In stock

Item Number

B626842

Grouped product items
SKU	Size	Availability	Price
B626842-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$163.90
B626842-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$261.90
B626842-500mg	500mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$436.90
B626842-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$654.90
B626842-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,276.90

Basic Description

Synonyms	XPSHWWXTUGQNPA-UHFFFAOYSA-N \| 3-Bromo-7-[(tert-butoxy)carbonyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine-1-carboxylic acid \| imidazo[1,5-a]pyrazine-1,7(8h)-dicarboxylic acid,3-bromo-5,6-dihydro-,7-(1,1-dimethylethyl)ester \| 1094091-46-9 \| 7-(Boc)-3-Bromo-5,6,7,
Specifications & Purity	≥97%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azoles
    - Subclass Imidazoles
      - Level5 Substituted imidazoles
        Level6 Carbonylimidazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Imidazoles
Intermediate Tree Nodes	Substituted imidazoles
Direct Parent	Carbonylimidazoles
Alternative Parents	N-substituted imidazoles Aryl bromides Vinylogous amides Heteroaromatic compounds Carbamate esters Tertiary amines Amino acids Carboxylic acids Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Imidazole-4-carbonyl group - Aryl bromide - Aryl halide - N-substituted imidazole - Carbamic acid ester - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Tertiary amine - Amino acid - Azacycle - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group.
External Descriptors	Not available
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

Names and Identifiers

IUPAC Name	3-bromo-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid
INCHI	InChI=1S/C12H16BrN3O4/c1-12(2,3)20-11(19)15-4-5-16-7(6-15)8(9(17)18)14-10(16)13/h4-6H2,1-3H3,(H,17,18)
InChIKey	XPSHWWXTUGQNPA-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)N1CCN2C(=C(N=C2Br)C(=O)O)C1
Isomeric SMILES	CC(C)(C)OC(=O)N1CCN2C(=C(N=C2Br)C(=O)O)C1
Alternate CAS	1094091-46-9
PubChem CID	57635428
Molecular Weight	346.18

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	346.180 g/mol
XLogP3	1.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	345.032 Da
Monoisotopic Mass	345.032 Da
Topological Polar Surface Area	84.700 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	412.000
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

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