Pomalidomide-C2-NH2 - ≥95% , CAS No.1957235-66-3

CAS: 1957235-66-3 Cat. No.: P693275 PubChem CID: 44571923

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCN
• IUPAC Name: 4-(2-aminoethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• InChIKey: WYIGFEKILOYHCT-UHFFFAOYSA-N
• INCHI: 1S/C15H16N4O4/c16-6-7-17-9-3-1-2-8-12(9)15(23)19(14(8)22)10-4-5-11(20)18-13(10)21/h1-3,10,17H,4-7,16H2,(H,18,20,21)
• Isomeric SMILES: C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCN
• PubChem CID: 44571923

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Alpha amino acids and derivatives Isoindoles Piperidinediones Delta lactams Secondary alkylarylamines N-substituted carboxylic acid imides Benzenoids N-unsubstituted carboxylic acid imides Dicarboximides Vinylogous amides Tertiary amines Azacyclic compounds Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Alpha-amino acid or derivatives - Isoindole - Piperidinedione - Delta-lactam - Secondary aliphatic/aromatic amine - Piperidinone - Benzenoid - Carboxylic acid imide, n-substituted - Piperidine - Carboxylic acid imide - Dicarboximide - Vinylogous amide - Carboxylic acid imide, n-unsubstituted - Amino acid or derivatives - Lactam - Tertiary amine - Secondary amine - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Primary aliphatic amine - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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

• Molecular Weight: 316.310 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 316.117 Da
• Monoisotopic Mass: 316.117 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 550.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1