1-(2-Methoxyphenyl)-4-(3-chloropropyl)piperazine dihydrochloride - ≥98% , CAS No.21279-77-6

CAS: 21279-77-6 Cat. No.: M1003994 Molecular Weight: 341.7 EC Number: 671-433-6 PubChem CID: 44119675

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1N2CCN(CC2)CCCCl.Cl.Cl
• IUPAC Name: 1-(3-chloropropyl)-4-(2-methoxyphenyl)piperazine;dihydrochloride
• InChIKey: KQEUKQRNKBUFTF-UHFFFAOYSA-N
• INCHI: 1S/C14H21ClN2O.2ClH/c1-18-14-6-3-2-5-13(14)17-11-9-16(10-12-17)8-4-7-15;;/h2-3,5-6H,4,7-12H2,1H3;2*1H
• Isomeric SMILES: COC1=CC=CC=C1N2CCN(CC2)CCCCl.Cl.Cl
• PubChem CID: 44119675
• Molecular Weight: 341.7

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 Aminophenyl ethers Methoxyanilines Tertiary alkylarylamines Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers N-alkylpiperazines Trialkylamines Azacyclic compounds Organopnictogen compounds Organic chloride salts Organochlorides Alkyl chlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Alkyl aryl ether - N-alkylpiperazine - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Ether - Organic nitrogen compound - Organic chloride salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Alkyl halide - Alkyl chloride - Organic salt - 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

• Melt Point(°C): 225°
• Molecular Weight: 341.700 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 340.088 Da
• Monoisotopic Mass: 340.088 Da
• Topological Polar Surface Area: 15.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 232.000
• 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: 3

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