1,3-Dioxoisoindolin-2-yl cyclohexanecarboxylate - ≥97% , CAS No.126812-30-4

CAS: 126812-30-4 Cat. No.: D586877 Molecular Weight: 273.28 EC Number: 847-051-2

GRADE & PURITY ≥97%

Synonyms

MFCD02189535 | A1-33265 | STK223456 | IDI1_022073 | BFA81230 | SR-01000504847-1 | HMS1484N05 | Cambridge id 7029765 | BRD-K17570253-001-01-0 | AT20652 | AN-979/15447008 | SR-01000504847 | ChemDiv3_004163 | (1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate |

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

MFCD02189535 | A1-33265 | STK223456 | IDI1_022073 | BFA81230 | SR-01000504847-1 | HMS1484N05 | Cambridge id 7029765 | BRD-K17570253-001-01-0 | AT20652 | AN-979/15447008 | SR-01000504847 | ChemDiv3_004163 | (1, 3-dioxoisoindol-2-yl) cyclohexanecarboxylate |

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

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: 504759946
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759946
• Canonical Smiles: C1CCC(CC1)C(=O)ON2C(=O)C3=CC=CC=C3C2=O
• IUPAC Name: (1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate
• InChIKey: VXTXIRMTGIZWEI-UHFFFAOYSA-N
• INCHI: 1S/C15H15NO4/c17-13-11-8-4-5-9-12(11)14(18)16(13)20-15(19)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2
• Isomeric SMILES: C1CCC(CC1)C(=O)ON2C(=O)C3=CC=CC=C3C2=O
• Molecular Weight: 273.28
• Reaxy-Rn: 6976020
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6976020&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 Benzenoids Carboxylic acid salts Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Benzenoid - Carboxylic acid salt - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen 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

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 273.280 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 273.1 Da
• Monoisotopic Mass: 273.1 Da
• Topological Polar Surface Area: 63.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 404.000
• 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