Imidocarbdipropionat - ≥98%(HPLC)(T) , CAS No.55750-06-6

CAS: 55750-06-6 Cat. No.: I157429 Summenformel: C₁₉H₂₀N₆O·2C₃H₆O₂ Molekulargewicht: 496.57 EG-Nummer: 259-791-8

QUALITÄT & REINHEIT ≥98%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Spezifikationen & Reinheit

≥98%(HPLC)(T)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(HPLC)(T)

Namen und Kennungen

Pubchem Sid

504765176

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504765176

Kanonisches Lächeln

CCC(=O)O.CCC(=O)O.C1CN=C(N1)C2=CC(=CC=C2)NC(=O)NC3=CC=CC(=C3)C4=NCCN4

IUPAC Name

1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;propanoic acid

InChIKey

AFGQXWSHYUHHNV-UHFFFAOYSA-N

INCHI

1S/C19H20N6O.2C3H6O2/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18;2*1-2-3(4)5/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26);2*2H2,1H3,(H,4,5)

Isomere SMILES

CCC(=O)O.CCC(=O)O.C1CN=C(N1)C2=CC(=CC=C2)NC(=O)NC3=CC=CC(=C3)C4=NCCN4

Molekulargewicht

496.57

Reaxy-Rn

8178479

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8178479&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Imidolactams Imidazolines Ureas Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Carboximidamides Carboxamidines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: N-phenylurea - Imidolactam - 2-imidazoline - Carbonic acid derivative - Urea - Carboxylic acid amidine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Amidine - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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

Zugehörige Ziele (menschlich)

POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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Zugehörige Ziele (nicht menschlich)

Plasmodium falciparum (966862 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in Methanol
• Schmelzpunkt (°C): 203 °C(dec.)
• Molekulargewicht: 496.600 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 496.243 Da
• Monoisotopic Mass: 496.243 Da
• Topological Polar Surface Area: 165.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 567.000
• 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

XLogP3

Häufig gestellte Fragen

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

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 55750-06-6, the molecular formula is C19H20N6O·2C3H6O2, and the molecular weight is 496.57 g/mol. InChIKey AFGQXWSHYUHHNV-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.