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

CAS: 848591-86-6 Cat. No.: H304763 Peso molecular: 230.27 Número EC: 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

Sinónimos

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

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504763063
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763063
• Sonrisas canónicas: 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)
• Isómeros SMILES: C1C2C(CN1CC3=CC=CC=C3)C(=O)NC2=O
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 135-137°
• Peso molecular: 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