tert-Butyl 4-(2-(ethoxycarbonyl)benzofuran-5-yl)piperazine-1-carboxylate - ≥95% , CAS No.183288-43-9

CAS: 183288-43-9 Cat. No.: T587792 Molecular Weight: 374.43 EC Number: 695-998-3 PubChem CID: 11176275

GRADE & PURITY ≥95%

Synonyms

SCHEMBL1886952 | 1-BOC-4-(2-(ETHOXYCARBONYL)BENZOFURAN-5-YL)PIPERAZINE | ethyl 5-(4-tert-butoxycarbonyl-1-piperazinyl)benzofuran-2-caboxylate | tert-Butyl4-(2-(ethoxycarbonyl)benzofuran-5-yl)piperazine-1-carboxylate | AKOS016005437 | 1-piperazinecarboxyli

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL1886952 | 1-BOC-4-(2-(ETHOXYCARBONYL)BENZOFURAN-5-YL)PIPERAZINE | ethyl 5-(4-tert-butoxycarbonyl-1-piperazinyl)benzofuran-2-caboxylate | tert-Butyl4-(2-(ethoxycarbonyl)benzofuran-5-yl)piperazine-1-carboxylate | AKOS016005437 | 1-piperazinecarboxyli

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC2=C(O1)C=CC(=C2)N3CCN(CC3)C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate
• InChIKey: UGJBHBXXMCVEIH-UHFFFAOYSA-N
• INCHI: 1S/C20H26N2O5/c1-5-25-18(23)17-13-14-12-15(6-7-16(14)26-17)21-8-10-22(11-9-21)19(24)27-20(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3
• Isomeric SMILES: CCOC(=O)C1=CC2=C(O1)C=CC(=C2)N3CCN(CC3)C(=O)OC(C)(C)C
• PubChem CID: 11176275
• Molecular Weight: 374.43

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: Piperazine carboxylic acids Furoic acid esters Benzofurans Dialkylarylamines Benzenoids Heteroaromatic compounds Carbamate esters Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Furoic acid ester - Benzofuran - Piperazine-1-carboxylic acid - Furoic acid or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Benzenoid - Furan - Carbamic acid ester - Heteroaromatic compound - Amino acid or derivatives - Tertiary amine - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - 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: 374.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 374.184 Da
• Monoisotopic Mass: 374.184 Da
• Topological Polar Surface Area: 72.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 539.000
• 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