Methyl 4-(4-methylpiperazino)benzoate - ≥98% , CAS No.354813-14-2

CAS: 354813-14-2 Cat. No.: M183974 Molecular Weight: 234.3

GRADE & PURITY ≥98%

Synonyms

SCHEMBL65696 | Methyl 4-(4-methylpiperazino)benzenecarboxylate | FT-0681200 | Methyl 4-(4-methylpiperazino)benzoate | Oprea1_143828 | 4-(4-Methyl-piperazin-1-yl)-benzoic acid methyl ester | LXCXOZWVDWCOCC-UHFFFAOYSA-N | DTXSID30363014 | Methyl 4-(4-methyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL65696 | Methyl 4-(4-methylpiperazino)benzenecarboxylate | FT-0681200 | Methyl 4-(4-methylpiperazino)benzoate | Oprea1_143828 | 4-(4-Methyl-piperazin-1-yl)-benzoic acid methyl ester | LXCXOZWVDWCOCC-UHFFFAOYSA-N | DTXSID30363014 | Methyl 4-(4-methyl

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=CC=C(C=C2)C(=O)OC
• IUPAC Name: methyl 4-(4-methylpiperazin-1-yl)benzoate
• InChIKey: LXCXOZWVDWCOCC-UHFFFAOYSA-N
• INCHI: 1S/C13H18N2O2/c1-14-7-9-15(10-8-14)12-5-3-11(4-6-12)13(16)17-2/h3-6H,7-10H2,1-2H3
• Isomeric SMILES: CN1CCN(CC1)C2=CC=C(C=C2)C(=O)OC
• Molecular Weight: 234.3
• Reaxy-Rn: 13603734
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13603734&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 Aminobenzoic acids and derivatives Benzoic acid esters Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines N-methylpiperazines Methyl esters Trialkylamines Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Organopnictogen compounds
• 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 - Methyl ester - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organonitrogen compound - 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

• Molecular Weight: 234.290 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 234.137 Da
• Monoisotopic Mass: 234.137 Da
• Topological Polar Surface Area: 32.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 254.000
• 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