ETHYL 4-(4-METHYLPIPERAZIN-1-YL)BENZOATE - ≥97% , CAS No.773137-71-6

CAS: 773137-71-6 Cat. No.: E304601 Molecular Weight: 248.32

GRADE & PURITY ≥97%

Synonyms

ETHYL 4-(4-METHYLPIPERAZIN-1-YL)BENZOATE | AS-37691 | A839045 | VKWDRYXONDYIGN-UHFFFAOYSA-N | 4-(4-methyl-1-piperazinyl)benzoic acid ethyl ester | Benzoic acid,4-(4-methyl-1-piperazinyl)-, ethyl ester | SCHEMBL5324137 | DTXSID30609787 | ETHYL 4-(4-METHYL-

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

ETHYL 4-(4-METHYLPIPERAZIN-1-YL)BENZOATE | AS-37691 | A839045 | VKWDRYXONDYIGN-UHFFFAOYSA-N | 4-(4-methyl-1-piperazinyl)benzoic acid ethyl ester | Benzoic acid, 4-(4-methyl-1-piperazinyl)-, ethyl ester | SCHEMBL5324137 | DTXSID30609787 | ETHYL 4-(4-METHYL-

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC=C(C=C1)N2CCN(CC2)C
• IUPAC Name: ethyl 4-(4-methylpiperazin-1-yl)benzoate
• InChIKey: VKWDRYXONDYIGN-UHFFFAOYSA-N
• INCHI: 1S/C14H20N2O2/c1-3-18-14(17)12-4-6-13(7-5-12)16-10-8-15(2)9-11-16/h4-7H,3,8-11H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=CC=C(C=C1)N2CCN(CC2)C
• Molecular Weight: 248.32
• Reaxy-Rn: 15535117
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15535117&ln=

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: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Benzoic acid esters Aminobenzoic acids and derivatives Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines N-methylpiperazines Trialkylamines Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminobenzoic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - N-methylpiperazine - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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

• Boil Point(°C): 376.0±37.0 °C(Predicted)
• Molecular Weight: 248.320 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 248.152 Da
• Monoisotopic Mass: 248.152 Da
• Topological Polar Surface Area: 32.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 267.000
• 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