N-(3-Butynyl)phthalimide - ≥97% , CAS No.14396-90-8

CAS: 14396-90-8 Cat. No.: N470320 Molecular Weight: 199.21 EC Number: 604-387-2

GRADE & PURITY ≥97%

Synonyms

BDBM50573298 | SY148073 | 2-But-3-ynyl-isoindole-1,3-dione | 2-but-3-ynylisoindole-1,3-dione | N-(3-Butynyl)phthalimide, 97% | 2-(But-3-yn-1-yl)isoindoline-1,3-dione | 2-(but-3-ynyl)isoindoline-1,3-dione | N-But-3-ynylphthalimide | 2-(but-3-ynyl)isoindol-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

BDBM50573298 | SY148073 | 2-But-3-ynyl-isoindole-1, 3-dione | 2-but-3-ynylisoindole-1, 3-dione | N-(3-Butynyl)phthalimide, 97% | 2-(But-3-yn-1-yl)isoindoline-1, 3-dione | 2-(but-3-ynyl)isoindoline-1, 3-dione | N-But-3-ynylphthalimide | 2-(but-3-ynyl)isoindol-

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488197243
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197243
• Canonical Smiles: C#CCCN1C(=O)C2=CC=CC=C2C1=O
• IUPAC Name: 2-but-3-ynylisoindole-1,3-dione
• InChIKey: YIMNQWSIQLKYOZ-UHFFFAOYSA-N
• INCHI: 1S/C12H9NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h1,4-7H,3,8H2
• Isomeric SMILES: C#CCCN1C(=O)C2=CC=CC=C2C1=O
• WGK Germany: 3
• Molecular Weight: 199.21
• Reaxy-Rn: 1529398
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1529398&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: Isoindoles N-substituted carboxylic acid imides Benzenoids Azacyclic compounds Acetylides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Carboxylic acid derivative - Acetylide - Azacycle - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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(non-human)

Abcc1 Multidrug resistance-associated protein 1 (42 Activities)

Discover Target: Abcc1

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 137-142°C
• Molecular Weight: 199.200 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 199.063 Da
• Monoisotopic Mass: 199.063 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 315.000
• 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