ethyl 2-(5-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)acetate - ≥97% , CAS No.402948-37-2

CAS: 402948-37-2 Cat. No.: E633814 Molecular Weight: 302.37 EC Number: 687-771-2 PubChem CID: 11673863

GRADE & PURITY ≥97%

Synonyms

BCP11304 | P17655 | ethyl 2-[5-(4-methylpiperazinyl)benzimidazol-2-yl]acetate | SY308185 | SB17844 | [6-(4-methyl-piperazin-1-yl)-1H-benzoimidazol-2-yl]-acetic acid ethyl ester | ethyl 2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate | ANQVKHGDA

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BCP11304 | P17655 | ethyl 2-[5-(4-methylpiperazinyl)benzimidazol-2-yl]acetate | SY308185 | SB17844 | [6-(4-methyl-piperazin-1-yl)-1H-benzoimidazol-2-yl]-acetic acid ethyl ester | ethyl 2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate | ANQVKHGDA

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC1=NC2=C(N1)C=C(C=C2)N3CCN(CC3)C
• IUPAC Name: ethyl 2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate
• InChIKey: ANQVKHGDALCPFZ-UHFFFAOYSA-N
• INCHI: 1S/C16H22N4O2/c1-3-22-16(21)11-15-17-13-5-4-12(10-14(13)18-15)20-8-6-19(2)7-9-20/h4-5,10H,3,6-9,11H2,1-2H3,(H,17,18)
• Isomeric SMILES: CCOC(=O)CC1=NC2=C(N1)C=C(C=C2)N3CCN(CC3)C
• Alternate CAS: 402948-37-2
• PubChem CID: 11673863
• Molecular Weight: 302.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Benzimidazoles Dialkylarylamines N-methylpiperazines Benzenoids Imidazoles Heteroaromatic compounds Trialkylamines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Benzimidazole - Tertiary aliphatic/aromatic amine - Dialkylarylamine - N-methylpiperazine - N-alkylpiperazine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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: 302.370 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 302.174 Da
• Monoisotopic Mass: 302.174 Da
• Topological Polar Surface Area: 61.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 384.000
• 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