Dimethyl 3-bromo-2-oxopentanedioate - ≥95% , CAS No.148728-48-7

CAS: 148728-48-7 Cat. No.: D191035 Molecular Weight: 253.05 EC Number: 963-021-2

GRADE & PURITY ≥95%

Synonyms

Dimethyl 3-bromo-2-oxopentanedioate|148728-48-7|3-BROMO-2-OXOPENTANEDIOIC ACID DImethyl ESTER|MFCD20526357|Pentanedioic acid, 3-bromo-2-oxo-, 1,5-dimethyl ester|1,5-DIMETHYL 3-BROMO-2-OXOPENTANEDIOATE|SCHEMBL1444812|dimethyl 3-bromo-2-oxoglutarate|DTXSID9

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Dimethyl 3-bromo-2-oxopentanedioate | 148728-48-7 | 3-BROMO-2-OXOPENTANEDIOIC ACID DImethyl ESTER | MFCD20526357 | Pentanedioic acid, 3-bromo-2-oxo-, 1, 5-dimethyl ester | 1, 5-DIMETHYL 3-BROMO-2-OXOPENTANEDIOATE | SCHEMBL1444812 | dimethyl 3-bromo-2-oxoglutarate | DTXSID9

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)CC(C(=O)C(=O)OC)Br
• IUPAC Name: dimethyl 3-bromo-2-oxopentanedioate
• InChIKey: MILNARYFLZZSHA-UHFFFAOYSA-N
• INCHI: 1S/C7H9BrO5/c1-12-5(9)3-4(8)6(10)7(11)13-2/h4H,3H2,1-2H3
• Isomeric SMILES: COC(=O)CC(C(=O)C(=O)OC)Br
• Molecular Weight: 253.05
• Reaxy-Rn: 4987169
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4987169&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Gamma-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Gamma-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma-keto acids and derivatives
• Alternative Parents: Fatty acid methyl esters Dicarboxylic acids and derivatives Alpha-keto acids and derivatives Methyl esters Alpha-haloketones Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Gamma-keto acid - Fatty acid ester - Fatty acid methyl ester - Alpha-keto acid - Dicarboxylic acid or derivatives - Fatty acyl - Alpha-haloketone - Methyl ester - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Alkyl bromide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Organohalogen compound - Organobromide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
• 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

• Molecular Weight: 253.050 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 251.963 Da
• Monoisotopic Mass: 251.963 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 225.000
• 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