Piperalin , CAS No.3478-94-2

CAS: 3478-94-2 Cat. No.: P1314720 Numéro CE: 222-455-6 PubChem CID: 18996

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Specifications

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Noms et identifiants

• Sourires canoniques: CC1CCCCN1CCCOC(=O)C2=CC(=C(C=C2)Cl)Cl
• IUPAC Name: 3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate
• InChIKey: BZGLBXYQOMFXAU-UHFFFAOYSA-N
• INCHI: 1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3
• Isomères SMILES: CC1CCCCN1CCCOC(=O)C2=CC(=C(C=C2)Cl)Cl
• CAS alternatif: 3478-94-2
• PubChem CID: 18996

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 3-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Dichlorobenzenes Benzoyl derivatives Piperidines Aryl chlorides Trialkylamines Amino acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoyl - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Piperidine - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: piperidines - tertiary amino compound - dichlorobenzene - benzoate ester

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

Propriétés chimiques et physiques

• Poids moléculaire: 330.200 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 329.095 Da
• Monoisotopic Mass: 329.095 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 340.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Foire aux questions

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 3478-94-2. InChIKey BZGLBXYQOMFXAU-UHFFFAOYSA-N.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

How should this product be stored?

Store at room temperature.

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