Ethyl bromopyruvate - Moligand™, ≥80% , CAS No.70-23-5

CAS: 70-23-5 Cat. No.: E111180 分子式: C₅H₇BrO₃ 分子量: 195.01 Beilstein Registry Number: 1760158 EC番号: 200-729-6

GRADE & PURITY Moligand™, ≥80%

Synonyms

Ethyl bromopyruvate (>90%) | F0001-1814 | STR00638 | Ethyl bromopyruvate (<90%) | NSC 62182 | ethyl 3-bromo-oxopropanoate | ethyl 3-bromo-2-oxopropanate | 3-bromo-2-oxopropanoic acid, ethyl ester | MFCD00000204 | EINECS 200-729-6 | W-104564 | BP-20640 | B

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

概要

Used in a synthesis of thioxothiazolidines from primary amines and carbon disulfide

Specifications

同義語

Ethyl bromopyruvate (>90%) | F0001-1814 | STR00638 | Ethyl bromopyruvate (<90%) | NSC 62182 | ethyl 3-bromo-oxopropanoate | ethyl 3-bromo-2-oxopropanate | 3-bromo-2-oxopropanoic acid, ethyl ester | MFCD00000204 | EINECS 200-729-6 | W-104564 | BP-20640 | B

仕様と純度

Moligand™, ≥80%

保管条件

Store at 2-8°C,Argon charged

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

純度

≥80%

名前と識別子

• パブケム・シド: 508808992
• カノニカル・スマイル: CCOC(=O)C(=O)CBr
• IUPAC Name: ethyl 3-bromo-2-oxopropanoate
• InChIKey: VICYTAYPKBLQFB-UHFFFAOYSA-N
• INCHI: 1S/C5H7BrO3/c1-2-9-5(8)4(7)3-6/h2-3H2,1H3
• 異性体SMILES: CCOC(=O)C(=O)CBr
• WGKドイツ: 3
• 分子量: 195.01
• Beilstein: 1760158
• Reaxy-Rn: 1760158
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1760158&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Keto acids and derivatives
      • Subclass Alpha-keto acids and derivatives

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in water (partly).
• 感度: Moisture sensitive
• 屈折率: 1.469
• 引火点（°F）: 210.2 °F
• 引火点（°C）: 98℃
• 沸点（°C）: 98-100 °C/10 mmHg
• 分子量: 195.010 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 193.958 Da
• Monoisotopic Mass: 193.958 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 121.000
• 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