2-(2,6-Dioxopiperidin-3-yl)-4-nitroisoindoline-1,3-dione - ≥99% , CAS No.19171-18-7

CAS: 19171-18-7 Cat. No.: D489571 Molecular Weight: 303.23 EC Number: 807-865-0

GRADE & PURITY ≥99%

Synonyms

3-Nitrothalidomide | UNII-OH13HKS17A | 2-(6-Hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-3-yl)-4-nitro-1H-isoindole-1,3(2H)-dione | FT-0733033 | N-(2,6-Dioxo-3-piperidyl)-3-nitrophthalimide | 4-NITROTHALIDOMIDE, (+/-)- | Phthalimide, N-(2,6-dioxo-3-piperidyl)-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Application

230

Specifications

Synonyms

3-Nitrothalidomide | UNII-OH13HKS17A | 2-(6-Hydroxy-2-oxo-2, 3, 4, 5-tetrahydropyridin-3-yl)-4-nitro-1H-isoindole-1, 3(2H)-dione | FT-0733033 | N-(2, 6-Dioxo-3-piperidyl)-3-nitrophthalimide | 4-NITROTHALIDOMIDE, (+/-)- | Phthalimide, N-(2, 6-dioxo-3-piperidyl)-

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488187827
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187827
• Canonical Smiles: C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-]
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-nitroisoindole-1,3-dione
• InChIKey: KVRCAGKHAZRSQX-UHFFFAOYSA-N
• INCHI: 1S/C13H9N3O6/c17-9-5-4-8(11(18)14-9)15-12(19)6-2-1-3-7(16(21)22)10(6)13(15)20/h1-3,8H,4-5H2,(H,14,17,18)
• Isomeric SMILES: C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-]
• Molecular Weight: 303.23
• Reaxy-Rn: 448523
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=448523&ln=

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 Nitroaromatic compounds Delta lactams Benzenoids N-substituted carboxylic acid imides N-unsubstituted carboxylic acid imides Dicarboximides Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Alpha-amino acid or derivatives - Isoindole - Nitroaromatic compound - Piperidinedione - Delta-lactam - Piperidinone - Carboxylic acid imide, n-substituted - Benzenoid - Piperidine - Carboxylic acid imide - Dicarboximide - Carboxylic acid imide, n-unsubstituted - Organic nitro compound - Lactam - C-nitro compound - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - 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

Associated Targets(Human)

HUVEC (11049 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSNK1A1 Tchem Cereblon/Casein kinase I alpha (35 Activities)

Discover Target: CSNK1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Cereblon isoform 4 (52 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°C): 318.7°C
• Boil Point(°C): 603.4±50.0 °C
• Melt Point(°C): >200°C
• Molecular Weight: 303.230 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 303.049 Da
• Monoisotopic Mass: 303.049 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 583.000
• 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