Soluflazine - ≥98% , CAS No.112415-83-5

CAS: 112415-83-5 Cat. No.: S1306841 PubChem CID: 163885

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: C1CN(C(CN1CC(=O)NC2=C(C=CC=C2Cl)Cl)C(=O)N)CCCC(C3=CC=C(C=C3)F)C4=CN=CC=C4.Cl.Cl
• IUPAC Name: 4-[2-(2,6-dichloroanilino)-2-oxoethyl]-1-[4-(4-fluorophenyl)-4-pyridin-3-ylbutyl]piperazine-2-carboxamide;dihydrochloride
• InChIKey: KQZLAOQGNIIITJ-UHFFFAOYSA-N
• INCHI: 1S/C28H30Cl2FN5O2.2ClH/c29-23-6-1-7-24(30)27(23)34-26(37)18-35-14-15-36(25(17-35)28(32)38)13-3-5-22(20-4-2-12-33-16-20)19-8-10-21(31)11-9-19;;/h1-2,4,6-12,16,22,25H,3,5,13-15,17-18H2,(H2,32,38)(H,34,37);2*1H
• Isomere SMILES: C1CN(C(CN1CC(=O)NC2=C(C=CC=C2Cl)Cl)C(=O)N)CCCC(C3=CC=C(C=C3)F)C4=CN=CC=C4.Cl.Cl
• Alternative CAS-Nummer: 112415-83-5
• PubChem CID: 163885
• MeSH-Eintrag: R 64719;R-64719;soluflazine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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 acid amides
• Alternative Parents: Phenylbutylamines N-piperazineacetamides Piperazine carboxamides Anilides N-arylamides Dichlorobenzenes N-alkylpiperazines Fluorobenzenes Aralkylamines Pyridines and derivatives Aryl fluorides Aryl chlorides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Primary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Phenylbutylamine - N-piperazineacetamide - Anilide - Piperazine-2-carboxamide - N-arylamide - 1,3-dichlorobenzene - Aralkylamine - N-alkylpiperazine - Halobenzene - Fluorobenzene - Chlorobenzene - Benzenoid - Pyridine - Piperazine - 1,4-diazinane - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Aryl chloride - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Carbonyl group - Amine - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 631.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 631.126 Da
• Monoisotopic Mass: 629.129 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 762.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

How is this product shipped?

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

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

The CAS Number is 112415-83-5. InChIKey KQZLAOQGNIIITJ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.