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

CAS: 428831-87-2 Cat. No.: W416740 Fórmula: C₁₄H₂₀N₂O Peso molecular: 232.326 PubChem CID: 740004

GRAU & PUREZA ≥98%

Storage

Room temperature

Visão geral

modulators of hedgehog signaling pathway

Especificações

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Propriedades do produto

ALogP

2.151

Contagem HBD

1

Ligação rotativa

4

Nomes e identificadores

Pubchem Sid

488191414

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191414

Sorrisos canónicos

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)

SMILES isoméricas

CC1=CC=C(C=C1)NC(=O)CCN2CCCC2

PubChem CID

740004

Peso molecular

232.326

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Beta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 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

Perguntas frequentes

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.