5-(Acetoacetamido)-2-benzimidazolinone - ≥98%(HPLC) , CAS No.26576-46-5

CAS: 26576-46-5 Cat. No.: A151157 Molecular Weight: 233.23 Beilstein Registry Number: 25(5)15,33 EC Number: 247-820-7

GRADE & PURITY ≥98%(HPLC)

Synonyms

BIM-0013064.P001 | 3-oxo-N-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)butanamide | NCGC00256730-01 | BCP12036 | 3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide | 5-Acetoacetamino benzimidazolone | A7492 | N-(2,3-Dihydro-2-oxo-1H-benzimidazol-5-yl)

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BIM-0013064.P001 | 3-oxo-N-(2-oxo-2, 3-dihydro-1H-benzo[d]imidazol-5-yl)butanamide | NCGC00256730-01 | BCP12036 | 3-oxo-N-(2-oxo-1, 3-dihydrobenzimidazol-5-yl)butanamide | 5-Acetoacetamino benzimidazolone | A7492 | N-(2, 3-Dihydro-2-oxo-1H-benzimidazol-5-yl)

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488187557
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187557
• Canonical Smiles: CC(=O)CC(=O)NC1=CC2=C(C=C1)NC(=O)N2
• IUPAC Name: 3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
• InChIKey: VEMDQCGHZNXORX-UHFFFAOYSA-N
• INCHI: 1S/C11H11N3O3/c1-6(15)4-10(16)12-7-2-3-8-9(5-7)14-11(17)13-8/h2-3,5H,4H2,1H3,(H,12,16)(H2,13,14,17)
• Isomeric SMILES: CC(=O)CC(=O)NC1=CC2=C(C=C1)NC(=O)N2
• Molecular Weight: 233.23
• Beilstein: 25(5)15,33
• Reaxy-Rn: 887450
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=887450&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: N-arylamides Fatty amides Benzenoids 1,3-dicarbonyl compounds Imidazoles Heteroaromatic compounds Ureas Secondary carboxylic acid amides Ketones Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - N-arylamide - Fatty amide - 1,3-dicarbonyl compound - Benzenoid - Fatty acyl - Azole - Imidazole - Heteroaromatic compound - Urea - Secondary carboxylic acid amide - Ketone - Carboxamide group - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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

• Solubility: Soluble in Dimethylformamide
• Molecular Weight: 233.220 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 233.08 Da
• Monoisotopic Mass: 233.08 Da
• Topological Polar Surface Area: 87.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 356.000
• 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