5-(2-Ethylhexyl)-4H-thieno[3,4-c ]pyrrole-4,6(5H )-dione - ≥98% , CAS No.1231160-82-9

CAS: 1231160-82-9 Cat. No.: E290582 Molecular Weight: 265.37

GRADE & PURITY ≥98%

Synonyms

AS-70122 | A890855 | 5-(2-Ethylhexyl)-4H-thieno[3,4-c]pyrrole-4,6(5H)-dione | AMY27149 | D95237 | E1397 | 1231160-82-9 | 4H-Thieno[3,4-c]pyrrole-4,6(5H)-dione, 5-(2-ethylhexyl)- | MFCD23703119 | 5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione | AKOS0160118

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AS-70122 | A890855 | 5-(2-Ethylhexyl)-4H-thieno[3, 4-c]pyrrole-4, 6(5H)-dione | AMY27149 | D95237 | E1397 | 1231160-82-9 | 4H-Thieno[3, 4-c]pyrrole-4, 6(5H)-dione, 5-(2-ethylhexyl)- | MFCD23703119 | 5-(2-ethylhexyl)thieno[3, 4-c]pyrrole-4, 6-dione | AKOS0160118

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771885
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771885
• Canonical Smiles: CCCCC(CC)CN1C(=O)C2=CSC=C2C1=O
• IUPAC Name: 5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione
• InChIKey: PCLDQMLVTDTSOU-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO2S/c1-3-5-6-10(4-2)7-15-13(16)11-8-18-9-12(11)14(15)17/h8-10H,3-7H2,1-2H3
• Isomeric SMILES: CCCCC(CC)CN1C(=O)C2=CSC=C2C1=O
• Molecular Weight: 265.37
• Reaxy-Rn: 20611196
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20611196&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid imides
          • Level6 N-substituted carboxylic acid imides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid imides
• Direct Parent: N-substituted carboxylic acid imides
• Alternative Parents: Thiophenes Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carboxylic acid imide, n-substituted - Heteroaromatic compound - Thiophene - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-substituted carboxylic acid imides. These are compounds comprising an N-substituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R2,R3=H, alkyl, aryl; R1=Anything but H).
• 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: Moisture sensitive;heat sensitive
• Melt Point(°C): 71-75℃
• Molecular Weight: 265.370 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 265.114 Da
• Monoisotopic Mass: 265.114 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 310.000
• 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