1-(2,3-Dimethoxybenzoyl)piperazine hydrochloride - ≥98% , CAS No.1221723-48-3

CAS: 1221723-48-3 Cat. No.: D958649 Molecular Weight: 286.75 PubChem CID: 47002246

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1OC)C(=O)N2CCNCC2.Cl
• IUPAC Name: (2,3-dimethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
• InChIKey: JSUVLJZEBFRDPA-UHFFFAOYSA-N
• INCHI: 1S/C13H18N2O3.ClH/c1-17-11-5-3-4-10(12(11)18-2)13(16)15-8-6-14-7-9-15;/h3-5,14H,6-9H2,1-2H3;1H
• Isomeric SMILES: COC1=CC=CC(=C1OC)C(=O)N2CCNCC2.Cl
• PubChem CID: 47002246
• Molecular Weight: 286.75

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Benzamides Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers Piperazines Tertiary carboxylic acid amides Tertiary amines Amino acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dimethoxybenzene - O-dimethoxybenzene - Benzamide - Benzoic acid or derivatives - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - 1,4-diazinane - Piperazine - Tertiary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Carboxamide group - Secondary amine - Azacycle - Organoheterocyclic compound - Ether - Secondary aliphatic amine - Carboxylic acid derivative - Hydrochloride - Hydrocarbon derivative - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 286.750 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 286.108 Da
• Monoisotopic Mass: 286.108 Da
• Topological Polar Surface Area: 50.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 279.000
• 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: 2

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