Histamine

C₅H₉N₃CAS 51-45-6111.15 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₅H₉N₃
Molar mass: 111.15 g/mol
Exact mass: 111.0796 Da
Density: 1.19 g/mL
Melting point: 83–84 °C
Boiling point: 209–210 °C (at 18 Torr)
pKa: 9.756
logP: -0.09Crippen estimate
Polar surface area: 54.7 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed93.3% of notifiers
H315 Causes skin irritation93.3% of notifiers
H317 May cause an allergic skin reaction93.3% of notifiers
H319 Causes serious eye irritation93.3% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled93.3% of notifiers
H335 May cause respiratory irritation93.3% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

51-45-6

SMILES

NCCc1cnc[nH]1

InChIKey

NTYJJOPFIAHURM-UHFFFAOYSA-N

InChI

InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

19 names · show all

1H-Imidazole-5-ethanamine
1H-Imidazole-4-ethanamine
Eramin
Ergamine
Ergotidine
5-Imidazoleethylamine
Imidazole-4-ethylamine
β-Imidazolyl-4-ethylamine
2-(4-Imidazolyl)ethylamine
4-(2-Aminoethyl)imidazole
2-(1H-Imidazol-4-yl)ethylamine
2-(4-Imidazolyl)ethanamine
2-(1H-Imidazol-5-yl)ethylamine
2-(1H-Imidazol-4-yl)ethanamine
NSC 33792
2-(1H-Imidazol-5-yl)ethanamine
2-(3H-Imidazol-4-yl)ethylamine
2-(1H-Imidazol-5-yl)ethan-1-amine
2-(1H-Imidazol-4-yl)ethan-1-amine

Work with Histamine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Histamine dihydrochloride56-92-8Salt Histamine diphosphate51-74-1Salt

Similar compounds

Imidazolyl-4-ethanol872-82-257 % similar 4-Imidazolemethanol822-55-950 % similar 4(5)-Cyanomethylimidazole18502-05-145 % similar 4-(Hydroxymethyl)imidazole hydrochloride32673-41-945 % similar 1H-Imidazole-5-acetic acid645-65-841 % similar L-Histidinol dihydrochloride1596-64-139 % similar D-Histidine351-50-839 % similar DL-Histidine4998-57-639 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Pyrazol-1-ylethylamin101395-71-5 5-Amino-3-ethyl-1H-pyrazole1904-24-1 1,3-Dimethyl-1H-pyrazol-5-amine3524-32-1 5-Amino-1-ethylpyrazole3528-58-3 (1-Methyl-1H-imidazol-4-yl)methanamine486414-83-9 1-Methyl-5-aminomethylimidazole486414-86-2 1,3-Dimethyl-1H-pyrazol-4-amine64517-88-0 1-Ethyl-1H-pyrazol-4-amine876343-24-7

Elsewhere

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