Bromoacetic acid-2-13C

Base Information

• Chemical Name: Bromoacetic acid-2-13C
• CAS No.: 64891-77-6
• Molecular Formula: C2H3 Br O2
• Molecular Weight: 139.938
• European Community (EC) Number: 685-270-3
• DSSTox Substance ID: DTXSID10444597
• Nikkaji Number: J2.794.543K
• Wikidata: Q82262780
• Mol file: 64891-77-6.mol

Synonyms:64891-77-6;Bromoacetic acid-2-13C;bromoacetic-2-13c acid;BROMOACETIC-2-13CACID;SCHEMBL1332022;DTXSID10444597;Bromoacetic acid-2-13C, 99 atom % 13C

Chemical Property of Bromoacetic acid-2-13C

Chemical Property:

• Melting Point: 47-49 °C(lit.)
• Boiling Point: 208 °C(lit.)
• Flash Point: >230 °F
• PSA: 37.30000
• LogP: 0.46590
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 138.93500
• Heavy Atom Count: 5
• Complexity: 42.9

Purity/Quality:

95% ^*data from raw suppliers

Bromoacetic-2-13C Acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T,C,N
• Statements: 23/24/25-35-50-43
• Safety Statements: 26-36/37/39-45-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(=O)O)Br
• Isomeric SMILES: [13CH2](C(=O)O)Br

Technology Process of Bromoacetic acid-2-13C

There total 4 articles about Bromoacetic acid-2-13C which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

(2-13C)acetic acid (1563-80-0) + <1,1,-13C>acetic anhydride (17830-01-2) → (2-13C)bromoacetic acid (64891-77-6)

Guidance literature:

With phosphorus; bromine; at 120 ℃;

DOI:10.1021/jo00326a010

Reference yield: 95.0%

(2-13C)acetic acid (1563-80-0) → (2-13C)bromoacetic acid (64891-77-6)

Guidance literature:

With bromine; trifluoroacetic anhydride; at 20 ℃;

DOI:10.1021/ja012368h

Reference yield:

[2-13C]-sodium acetate (13291-89-9) → (2-13C)bromoacetic acid (64891-77-6)

Guidance literature:

H_. S_. Anker, J_. Biol_. Chem_., 1948, 176, 1333;

upstream raw materials:

(2-¹³C)acetic acid

<1,1,-13C>acetic anhydride

[2-13C]-sodium acetate

Downstream raw materials:

<2-13C>-2-phenoxyacetic acid

2-⁽¹³⁾C-glycine

2-cyano-3-(3,4,5-trimethoxyphenyl)<2-13C>propanoic acid

phenylmethoxy-[2-13C]-acetic acid

Refernces

SYNTHESIS OF (13)C AND (15)N LABELED (S)-TRYPTOPHAN

10.1016/0040-4020(82)85150-8

The research aimed to synthesize 13C and 15N labeled (S)-tryptophan, a crucial amino acid used in biosynthetic studies of various compounds and for conformational studies in proteins. The study utilized a biosynthetic approach involving the incubation of (R,S)-serine-1-13C in a culture of Escherichia coli cells, which were engineered to produce (S)-tryptophan-1-13C. Additionally, the researchers synthesized indole-3-13C and indole-15N through known chemical sequences, and these isotopes were then converted by the E. coli to yield (S)-tryptophan-1-13C and (S)-tryptophan-indole-15N, respectively. The chemicals used in this process included (R,S)-serine-1-13C, bromoacetyl bromide-2-13C and 15N-labeled aniline, among others. The conclusions of the study highlighted the efficiency of this biosynthetic method, which could accommodate various labeling patterns and was considered the simplest route for the preparation of optically active products, with yields ranging from 40 to 50%.

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