7-tert-butoxycarbonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid - ≥97% , CAS No.1160248-16-7

CAS: 1160248-16-7 Cat. No.: T627059 Molecular Weight: 267.28 EC Number: 857-427-8 PubChem CID: 71305811

GRADE & PURITY ≥97%

Synonyms

1160248-16-7 | 7-(TERT-BUTOXYCARBONYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,5-A]PYRAZINE-1-CARBOXYLIC ACID | 7-(tert-Butoxycarbonyl)- 5,6,7,8-tetrahydroimidazo-[1,5-a]pyrazine-1-carboxylic acid | 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,5-a]py

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1160248-16-7 | 7-(TERT-BUTOXYCARBONYL)-5, 6, 7, 8-TETRAHYDROIMIDAZO[1, 5-A]PYRAZINE-1-CARBOXYLIC ACID | 7-(tert-Butoxycarbonyl)- 5, 6, 7, 8-tetrahydroimidazo-[1, 5-a]pyrazine-1-carboxylic acid | 7-[(2-methylpropan-2-yl)oxycarbonyl]-6, 8-dihydro-5H-imidazo[1, 5-a]py

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCN2C=NC(=C2C1)C(=O)O
• IUPAC Name: 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid
• InChIKey: ZBPUKXNTBSOWSZ-UHFFFAOYSA-N
• INCHI: 1S/C12H17N3O4/c1-12(2,3)19-11(18)14-4-5-15-7-13-9(10(16)17)8(15)6-14/h7H,4-6H2,1-3H3,(H,16,17)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCN2C=NC(=C2C1)C(=O)O
• Alternate CAS: 1160248-16-7
• PubChem CID: 71305811
• Molecular Weight: 267.28

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 Vinylogous amides Heteroaromatic compounds Carbamate esters Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazole-4-carbonyl group - N-substituted imidazole - Carbamic acid ester - Vinylogous amide - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic nitrogen 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: 267.280 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 267.122 Da
• Monoisotopic Mass: 267.122 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 380.000
• 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