3-(2-bromoacetamido)propanoic acid - ≥97% , CAS No.89520-11-6

CAS: 89520-11-6 Cat. No.: P596670 Molecular Weight: 210.03 PubChem CID: 15288904

GRADE & PURITY ≥97%

Synonyms

N-Bromoacetyl--alanine | SCHEMBL2032064 | N-Bromoacetyl-?-alanine | 3-(2-BROMOACETAMIDO)PROPANOICACID | 3-[(2-bromoacetyl)amino]propanoic acid | BP-21092 | AKOS012990297 | A-alanine | N-(Bromoacetyl)-beta-alanine | N-Bromoacetyl- | C70445 | N-Bromoacetyl-

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

3-(2-bromoacetamido)propanoic acid is a compound containing a bromide group and a terminal carboxylic acid. The bromide (Br) is a very good leaving group for nucleophilic substitution reactions. The terminal carboxylic acid can be reacted with primary amine groups in the presence of activators (e.g. EDC, or DCC) to form a stable amide bond.

Specifications

Synonyms

N-Bromoacetyl--alanine | SCHEMBL2032064 | N-Bromoacetyl-?-alanine | 3-(2-BROMOACETAMIDO)PROPANOICACID | 3-[(2-bromoacetyl)amino]propanoic acid | BP-21092 | AKOS012990297 | A-alanine | N-(Bromoacetyl)-beta-alanine | N-Bromoacetyl- | C70445 | N-Bromoacetyl-

Specifications & Purity

≥97%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C(CNC(=O)CBr)C(=O)O
• IUPAC Name: 3-[(2-bromoacetyl)amino]propanoic acid
• InChIKey: ULKDIPSSLZFIQU-UHFFFAOYSA-N
• INCHI: 1S/C5H8BrNO3/c6-3-4(8)7-2-1-5(9)10/h1-3H2,(H,7,8)(H,9,10)
• Isomeric SMILES: C(CNC(=O)CBr)C(=O)O
• PubChem CID: 15288904
• Molecular Weight: 210.03

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Beta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl bromide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta 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

• Solubility: Soluble in Dichloromethane
• Sensitivity: Light sensitive；Moisture sensitive
• Boil Point(°C): ~433.4° C at 760 mmHg (Predicted)
• Melt Point(°C): 71-77° C
• Molecular Weight: 210.030 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 208.969 Da
• Monoisotopic Mass: 208.969 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 137.000
• 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