Succinimidyl 4-[3,5-Dimethyl-4-(4-nitrobenzyloxy)phenyl]-4-oxobutyrate - ≥96%(HPLC) , CAS No.948995-62-8

CAS: 948995-62-8 Cat. No.: S161011 Molecular Weight: 454.44 PubChem CID: 17751994

GRADE & PURITY ≥96%(HPLC)

Synonyms

MFCD11973890 | succinimidyl4-[3,5-dimethyl-4-(4-nitrobenzyloxy)phenyl]-4-oxobutyrate | 2,5-dioxopyrrolidin-1-yl 4-(3,5-dimethyl-4-((4-nitrobenzyl)oxy)phenyl)-4-oxobutanoate | D92270 | 1-[(4-{3,5-Dimethyl-4-[(4-nitrophenyl)methoxy]phenyl}-4-oxobutanoyl)oxy

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

MFCD11973890 | succinimidyl4-[3, 5-dimethyl-4-(4-nitrobenzyloxy)phenyl]-4-oxobutyrate | 2, 5-dioxopyrrolidin-1-yl 4-(3, 5-dimethyl-4-((4-nitrobenzyl)oxy)phenyl)-4-oxobutanoate | D92270 | 1-[(4-{3, 5-Dimethyl-4-[(4-nitrophenyl)methoxy]phenyl}-4-oxobutanoyl)oxy

Specifications & Purity

≥96%(HPLC)

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

≥96%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1OCC2=CC=C(C=C2)[N+](=O)[O-])C)C(=O)CCC(=O)ON3C(=O)CCC3=O
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[3,5-dimethyl-4-[(4-nitrophenyl)methoxy]phenyl]-4-oxobutanoate
• InChIKey: CUTCHWUKZOOSRX-UHFFFAOYSA-N
• INCHI: 1S/C23H22N2O8/c1-14-11-17(19(26)7-10-22(29)33-24-20(27)8-9-21(24)28)12-15(2)23(14)32-13-16-3-5-18(6-4-16)25(30)31/h3-6,11-12H,7-10,13H2,1-2H3
• Isomeric SMILES: CC1=CC(=CC(=C1OCC2=CC=C(C=C2)[N+](=O)[O-])C)C(=O)CCC(=O)ON3C(=O)CCC3=O
• PubChem CID: 17751994
• Molecular Weight: 454.44
• Reaxy-Rn: 11132191

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Nitrobenzenes m-Xylenes Phenoxy compounds Phenol ethers Aryl alkyl ketones Benzoyl derivatives Gamma-keto acids and derivatives Nitroaromatic compounds Alkyl aryl ethers Pyrrolidine-2-ones Dicarboximides Lactams Monocarboxylic acids and derivatives Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Hydrocarbon derivatives Organic salts Organic zwitterions Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Benzoyl - M-xylene - Xylene - Gamma-keto acid - Phenol ether - Aryl alkyl ketone - Alkyl aryl ether - Monocyclic benzene moiety - Keto acid - Pyrrolidone - 2-pyrrolidone - Benzenoid - Dicarboximide - Pyrrolidine - Lactam - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Ether - Azacycle - Monocarboxylic acid or derivatives - Organic oxoazanium - Organoheterocyclic compound - Organic oxide - Organic zwitterion - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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
• Molecular Weight: 454.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 454.138 Da
• Monoisotopic Mass: 454.138 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 743.000
• 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