WAY-119918 - ≥98% , CAS No.428831-87-2

CAS: 428831-87-2 Cat. No.: W416740 Summenformel: C₁₄H₂₀N₂O Molekulargewicht: 232.326 PubChem CID: 740004

GRADE & PURITY ≥98%

Storage

Room temperature

Übersicht

modulators of hedgehog signaling pathway

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Produkteigenschaften

• ALogP: 2.151
• HBD-Zahl: 1
• Rotationsfähige Bindung: 4

Namen und Kennungen

• Pubchem Sid: 488191414
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191414
• Kanonisches Lächeln: CC1=CC=C(C=C1)NC(=O)CCN2CCCC2
• IUPAC Name: N-(4-methylphenyl)-3-pyrrolidin-1-ylpropanamide
• InChIKey: AHNWTRDQLCHWIW-UHFFFAOYSA-N
• INCHI: 1S/C14H20N2O/c1-12-4-6-13(7-5-12)15-14(17)8-11-16-9-2-3-10-16/h4-7H,2-3,8-11H2,1H3,(H,15,17)
• Isomere SMILES: CC1=CC=C(C=C1)NC(=O)CCN2CCCC2
• PubChem CID: 740004
• Molekulargewicht: 232.326

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 Beta amino acids and derivatives

• 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Anilides N-arylamides Toluenes N-alkylpyrrolidines Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Beta amino acid or derivatives - Anilide - N-arylamide - Toluene - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Pyrrolidine - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 232.320 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 232.158 Da
• Monoisotopic Mass: 232.158 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 241.000
• 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: 1

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 428831-87-2, the molecular formula is C14H20N2O, and the molecular weight is 232.326 g/mol. InChIKey AHNWTRDQLCHWIW-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.