Basic information
- CAS
19639-03-3- Standard SMILES
Cn1cnc(CC=O)c1- InChIKey
GCQHUBANENYTLB-UHFFFAOYSA-N- Molecular formula
- C6H8N2O
- Average molar mass
- 124.14 g/mol
- Monoisotopic mass
- 124.06366288
Overview
1-methylimidazole-4-acetaldehyde is an imidazolylacetaldehyde and an alpha-CH2-containing aldehyde. It has a role as a mouse metabolite and a human metabolite.
Names & identifiers
- Preferred name
- Methylimidazole acetaldehyde
- IUPAC
- 2-(1-methylimidazol-4-yl)acetaldehyde
- English name
- (1-Methyl-1H-imidazol-4-yl)-acetaldehyde
- Molecular formula
- C6H8N2O
- Molecular weight
- 124.14
Names & synonyms
2-(1-methyl-1H-imidazol-4-yl)acetaldehydeMethylimidazole acetaldehydeMethylimidazoleacetaldehyde1-Methylimidazole-4-acetaldehyde2-(1-methylimidazol-4-yl)acetaldehydeCHEBI:28104RefChem:108969219639-03-31-Methylimidazol-3-ylacetaldehyde(1-methyl-1H-imidazol-4-yl)acetaldehyde1H-Imidazole-4-acetaldehyde, 1-methyl-N-Methylimidazole-3-acetaldehyde
Show more names
(1-METHYL-1H-IMIDAZOL-4-YL)-ACETALDEHYDE1-Methyl-1H-imidazole-4-acetaldehydeSCHEMBL873272SCHEMBL2439432N-methylimidazole-4-acetaldehydeDTXSID00173309AKOS006230342C05827
Database identifiers
- CAS
19639-03-3- PubChem CID
- 193545
- DTXSID
DTXSID00173309- ChEBI
CHEBI:28104- Nikkaji
- J417.576J
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 34.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 105
Experimental & physicochemical properties
LogP-0.067
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 311 · 311.0±17.0 °C(Predicted)
- Density
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- pka
- 6.63 · 6.63±0.61(Predicted)
Chemistry & industry
Pharmacology
Metabolite PathwaysHistidine metabolism
Suppliers2 total
GREENCHEM—
CHEMICAL LAND21[email protected]
Additional notes
DefinitionChEBI: 1-methylimidazole-4-acetaldehyde is an alpha-CH2-containing aldehyde and an imidazolylacetaldehyde. It has a role as a human metabolite and a mouse metabolite.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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