2-Methylhistamine
Basic information
- CAS
34392-54-6- Standard SMILES
Cc1ncc(CCN)[nH]1- InChIKey
XDKYTXBAVJELDQ-UHFFFAOYSA-N- Molecular formula
- C6H11N3
- Average molar mass
- 125.17 g/mol
- Monoisotopic mass
- 125.09529736
Overview
2-methylhistamine is an aralkylamino compound that is histamine bearing a methyl substituent at the 2 position on the ring. It has a role as a metabolite and a histamine agonist. It is a member of imidazoles and an aralkylamino compound. It is functionally related to a histamine.
Names & identifiers
- Preferred name
- 2-Methylhistamine
- IUPAC
- 2-(2-methyl-1H-imidazol-5-yl)ethanamine
- English name
- 2-methylhistamine
- Molecular formula
- C6H11N3
- Molecular weight
- 125.17
Names & synonyms
2-Methylhistamine34392-54-61H-Imidazole-4-ethanamine, 2-methyl-H5DHG2WBHMCHEBI:74761DTXSID00187966RefChem:910097DTXCID601104575-(2-hydroxyethyl)-1,3-bis(hydroxymethyl)-1,3,5-triazinane-2-thione2-(2-Methyl-1H-imidazol-4-yl)ethanamine2-(2-methyl-1h-imidazol-5-yl)ethanamine2-(2-methyl-1H-imidazol-4-yl)ethan-1-amine
Show more names
2-Methyl-1H-imidazole-4-ethanamine1H-Imidazole-5-ethanamine, 2-methyl-2-(2-Methyl-1H-imidazol-4-yl)-ethylamine
2-(2-Methyl-1h-imidazol-5-yl)ethan-1-amineImidazole, 4-(2-aminoethyl)-2-methyl-4-(2-Aminoethyl)-2-methylimidazoleUNII-H5DHG2WBHMo-methylhistamine2-methyl-1H-Imidazole-5-ethanamineCHEMBL12620SCHEMBL624809
Database identifiers
- CAS
34392-54-6- PubChem CID
- 91613
- DTXSID
DTXSID00187966- ChEMBL
CHEMBL12620- ChEBI
CHEBI:74761
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 54.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 84.4
Physicochemical properties
- Boiling point
- 347.5 · 347.5±17.0 °C(Predicted)
- Density
- 1.1 · 1.100±0.06 g/cm3(Predicted)
- pka
- 14.96 · 14.96±0.10(Predicted)
- FDA UNII
- 5 DHG2WBHM · H5DHG2WBHM
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Additional notes
DefinitionChEBI: An aralkylamino compound that is histamine bearing a methyl substituent at the 2 position on the ring.
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Compound notes
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