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

CAS: 428831-87-2 Cat. No.: W416740 Molecular Weight: 232.326 PubChem CID: 740004

GRADE & PURITY ≥98%

Storage

Room temperature

Overview

modulators of hedgehog signaling pathway

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Product Properties

• ALogP: 2.151
• HBD Count: 1
• Rotatable Bond: 4

Names and Identifiers

• Pubchem Sid: 488191414
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191414
• Canonical Smiles: 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)
• Isomeric SMILES: CC1=CC=C(C=C1)NC(=O)CCN2CCCC2
• PubChem CID: 740004
• Molecular Weight: 232.326

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 Beta amino acids and derivatives

• 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
• 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
• Description: 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

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 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