7-tert-butoxycarbonyl-3-chloro-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid - ≥97% , CAS No.903130-30-3

CAS: 903130-30-3 Cat. No.: T635044 Molecular Weight: 301.73 EC Number: 111-511-4 PubChem CID: 17998727

GRADE & PURITY ≥97%

Synonyms

FT-0645486 | AS-74771 | SCHEMBL5935827 | J-519042 | A849485 | 7-(Boc)-3-Chloro-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylic acid | 7-Boc-3-chloro-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylicacid | BCP19265 | MFCD08448174 | C12H16ClN3O4 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0645486 | AS-74771 | SCHEMBL5935827 | J-519042 | A849485 | 7-(Boc)-3-Chloro-5, 6, 7, 8-tetrahydroimidazo[1, 2-a]pyrazine-2-carboxylic acid | 7-Boc-3-chloro-5, 6, 7, 8-tetrahydroimidazo[1, 2-a]pyrazine-2-carboxylicacid | BCP19265 | MFCD08448174 | C12H16ClN3O4 |

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCN2C(=NC(=C2Cl)C(=O)O)C1
• IUPAC Name: 3-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid
• InChIKey: DKAJUVQRVUHWJW-UHFFFAOYSA-N
• INCHI: 1S/C12H16ClN3O4/c1-12(2,3)20-11(19)15-4-5-16-7(6-15)14-8(9(16)13)10(17)18/h4-6H2,1-3H3,(H,17,18)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCN2C(=NC(=C2Cl)C(=O)O)C1
• Alternate CAS: 903130-30-3
• PubChem CID: 17998727
• Molecular Weight: 301.73

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 chlorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Carbamate esters Carboxylic acids Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazole-4-carbonyl group - Aryl chloride - Aryl halide - N-substituted imidazole - Heteroaromatic compound - Carbamic acid ester - Vinylogous amide - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - 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

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: 301.720 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 301.083 Da
• Monoisotopic Mass: 301.083 Da
• Topological Polar Surface Area: 84.700 Ų
• 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