Basic information
- CAS
673-49-4- Standard SMILES
CC(=O)NCCc1cnc[nH]1- InChIKey
XJWPISBUKWZALE-UHFFFAOYSA-N- Molecular formula
- C7H11N3O
- Average molar mass
- 153.18 g/mol
- Monoisotopic mass
- 153.09021198
Overview
N-acetylhistamine is a member of the class of acetamides that is acetamide comprising histamine having an acetyl group attached to the side-chain amino function. It has a role as a human metabolite. It is a member of acetamides and a member of imidazoles. It is functionally related to a histamine.
Names & identifiers
- Preferred name
- Acetylhistamine
- IUPAC
- N-[2-(1H-imidazol-5-yl)ethyl]acetamide
- English name
- N-omega-Acetylhistamine
- Molecular formula
- C7H11N3O
- Molecular weight
- 153.18
Names & synonyms
N-Acetylhistamine673-49-4N-omega-AcetylhistamineAcetylhistamineN-[2-(1H-Imidazol-4-yl)ethyl]acetamideAcetamide, N-(2-imidazol-4-ylethyl)-N-[2-(1H-imidazol-5-yl)ethyl]acetamide4-(2-acetamidoethyl)imidazolealpha-N-acetylhistamine4-(2-acetylaminoethyl)imidazoleE65S46EBQ6N-(2-(1H-Imidazol-4-yl)ethyl)acetamide
Show more names
Acetylhistamine, N-N-w-AcetylhistamineNω-AcetylhistamineN-omega-Acetylhistamine,98%N-Acetylhistamine, 10 mM in DMSON-(2-(imidazol-4-yl)ethyl)acetamide
Acetamide, N-(2-(1H-imidazol-4-yl)ethyl)-NSC-66356CHEBI:28483Acetamide, N-[2-(1H-imidazol-4-yl)ethyl]-DTXSID40217670N-(2-(1H-IMIDAZOL-5-YL)ETHYL)ACETAMIDERefChem:828910DTXCID90140161
Database identifiers
- CAS
673-49-4- PubChem CID
- 69602
- DTXSID
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 57.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Solubility>23 [ug/mL] (The mean of the results at pH 7.4)
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 147 · 147-149 °C(lit.)
- Boiling point
- 276.1 °C · 276.1°C (rough estimate)
- Density
- 1.1648 · 1.1648 (rough estimate)
- refractive index
- 1.586 · 1.5860 (estimate)
- storage temp.
- 0 · 0-6°C
- solubility
- DMSO (Slightly, Heated), Methanol (Slightly), Water (Slightly)
- pka
- 14.42 · 14.42±0.10(Predicted)
- form
- Solid
- color
- White to Off-White
- InChI
- 1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesAcetylhistamine, is a histamine metabolite, and can be used as a potential biomarker of histidine metabolism for anaphylactoid reactions.
Upstream & downstream products
Upstream raw materials
Suppliers48 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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