Cetirizine Impurity B dihydrochloride - ≥99% , CAS No.1000690-91-4

CAS: 1000690-91-4 Cat. No.: C413482 Molecular Weight: 417.76 EC Number: 849-600-1 PubChem CID: 68928581

GRADE & PURITY ≥99%

Synonyms

1000690-91-4 | Cetirizine Impurity B (dihydrochloride) | De(carboxymethoxy) Cetirizine Acetic Acid Dihydrochloride | SCHEMBL4140455 | (RS)-2-[4-[(4-Chlorophenyl)phenylmethyl]piperazin-1-yl]acetic Acid Dihydrochloride | 2-(4-((4-chlorophenyl)(phenyl)methyl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Cetirizine Impurity B dihydrochloride is an impurity of Cetirizine dihydrochloride. Cetirizine is a specific, orally active and long-acting histamine H1-receptor antagonist. Cetirizine marks antiallergic properties and inhibits eosinophil chemotaxis during the allergic response.

Specifications

Synonyms

1000690-91-4 | Cetirizine Impurity B (dihydrochloride) | De(carboxymethoxy) Cetirizine Acetic Acid Dihydrochloride | SCHEMBL4140455 | (RS)-2-[4-[(4-Chlorophenyl)phenylmethyl]piperazin-1-yl]acetic Acid Dihydrochloride | 2-(4-((4-chlorophenyl)(phenyl)methyl

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Cetirizine Impurity B dihydrochloride is an impurity of Cetirizine dihydrochloride. Cetirizine is a specific, orally active and long-acting histamine H1-receptor antagonist. Cetirizine marks antiallergic properties and inhibits eosinophil chemotaxis durin

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl
• IUPAC Name: 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride
• InChIKey: LSPZEDLYSAUAQV-UHFFFAOYSA-N
• INCHI: 1S/C19H21ClN2O2.2ClH/c20-17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)22-12-10-21(11-13-22)14-18(23)24;;/h1-9,19H,10-14H2,(H,23,24);2*1H
• Isomeric SMILES: C1CN(CCN1CC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl
• PubChem CID: 68928581
• Molecular Weight: 417.76

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acids
• Alternative Parents: N-alkylpiperazines Chlorobenzenes Aralkylamines Trialkylamines Amino acids Vinyl chlorides Monocarboxylic acids and derivatives Chloroalkenes Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid - Aralkylamine - N-alkylpiperazine - Halobenzene - Chlorobenzene - Benzenoid - Piperazine - 1,4-diazinane - Monocyclic benzene moiety - Amino acid - Tertiary aliphatic amine - Tertiary amine - Azacycle - Chloroalkene - Haloalkene - Organoheterocyclic compound - Vinyl halide - Vinyl chloride - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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

• Solubility: DMSO:50 mg/mL (119.69 mM)
• Molecular Weight: 417.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 416.083 Da
• Monoisotopic Mass: 416.083 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 398.000
• 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: 3

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