5-benzyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione - ≥95% , CAS No.848591-86-6

CAS: 848591-86-6 Cat. No.: H304763 Molecular Weight: 230.27 EC Number: 696-489-9

GRADE & PURITY ≥95%

Synonyms

DTXSID70404319 | 5-(phenylmethyl)tetrahydropyrrolo[3,4-c]pyrrole-1,3(2h,3ah)-dione | 5-benzyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione | 5-Benzyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione | 5-benzyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DTXSID70404319 | 5-(phenylmethyl)tetrahydropyrrolo[3, 4-c]pyrrole-1, 3(2h, 3ah)-dione | 5-benzyl-3a, 4, 6, 6a-tetrahydropyrrolo[3, 4-c]pyrrole-1, 3-dione | 5-Benzyl-tetrahydropyrrolo[3, 4-c]pyrrole-1, 3(2H, 3aH)-dione | 5-benzyltetrahydropyrrolo[3, 4-c]pyrrole-1, 3(2H

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 504763063
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763063
• Canonical Smiles: C1C2C(CN1CC3=CC=CC=C3)C(=O)NC2=O
• IUPAC Name: 5-benzyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• InChIKey: COFHBZBIKPEYNP-UHFFFAOYSA-N
• INCHI: 1S/C13H14N2O2/c16-12-10-7-15(8-11(10)13(17)14-12)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,16,17)
• Isomeric SMILES: C1C2C(CN1CC3=CC=CC=C3)C(=O)NC2=O
• Molecular Weight: 230.27
• Reaxy-Rn: 11425262
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11425262&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Pyrrolidine-2-ones N-alkylpyrrolidines N-unsubstituted carboxylic acid imides Dicarboximides Trialkylamines Lactams Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Carboxylic acid imide - Dicarboximide - Carboxylic acid imide, n-unsubstituted - Pyrrolidine - Lactam - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

• Melt Point(°C): 135-137°
• Molecular Weight: 230.260 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 230.106 Da
• Monoisotopic Mass: 230.106 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 314.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1