N-Acetylhistamine

Base Information

• Chemical Name: N-Acetylhistamine
• CAS No.: 673-49-4
• Molecular Formula: C7H11 N3 O
• Molecular Weight: 153.184
• Hs Code.: 2933290090
• European Community (EC) Number: 211-610-3
• NSC Number: 66356
• UNII: E65S46EBQ6
• DSSTox Substance ID: DTXSID40217670
• Nikkaji Number: J205.971A
• Wikidata: Q27095359
• Metabolomics Workbench ID: 42275
• ChEMBL ID: CHEMBL1230893
• Mol file: 673-49-4.mol

Synonyms:N-acetylhistamine

Chemical Property of N-Acetylhistamine

Chemical Property:

• Vapor Pressure: 3.39E-10mmHg at 25°C
• Melting Point: 147-149 °C(lit.)
• Refractive Index: 1.5860 (estimate)
• Boiling Point: 501.7°C at 760 mmHg
• PKA: 14.42±0.10(Predicted)
• Flash Point: 257.2°C
• PSA: 57.78000
• Density: 1.153g/cm³
• LogP: 0.47920
• Storage Temp.: 0-6°C
• Solubility.: DMSO (Slightly, Heated), Methanol (Slightly), Water (Slightly)
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 153.090211983
• Heavy Atom Count: 11
• Complexity: 138

Purity/Quality:

98%min ^*data from raw suppliers

Acetylhistamine ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NCCC1=CN=CN1
• Uses: Acetylhistamine, is a histamine metabolite, and can be used as a potential biomarker of histidine metabolism for anaphylactoid reactions.

Technology Process of N-Acetylhistamine

There total 4 articles about N-Acetylhistamine 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:

histamine (51-45-6) + acetylcoenzyme A (72-89-9) → N-acetylhistamine (673-49-4)

Guidance literature:

With dipyridin-4-yl disulfide; wild-type arylalkylamine N-acyltransferase from Tribolium castaneum; In aq. buffer; pH=8; Kinetics; Enzymatic reaction;

DOI:10.1021/acschembio.9b00973

Reference yield:

histamine (51-45-6) + 3-acetoxy-2-naphthoic acid (5464-07-3) → N-acetylhistamine (673-49-4)

Guidance literature:

In ethanol; acetonitrile; at 25 ℃; Kinetics;

DOI:10.1002/poc.3842

Reference yield:

histamine (51-45-6) + acetic anhydride (108-24-7) → N-acetylhistamine (673-49-4)

Guidance literature:

upstream raw materials:

histamine

acetic anhydride

3-acetoxy-2-naphthoic acid

acetylcoenzyme A

Downstream raw materials:

N-{2-[2-(4-bromo-phenylazo)-3H-imidazol-4-yl]-ethyl}-acetamide

N₁-methylhistamine

3-methylhistamine

2-aminohistamine

Refernces

• 1、 Nishida, Elvis N.,Vitto, Ramon,Peixoto, R?mulo C.R.,Nome, Faruk,Souza, Bruno S.. "Pivotal role of intramolecular catalysis in the selective acetylation of alkyl amines". . . Retrieved 2018/04/14.