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Chemical substance record

Histamine

51-45-6C₅H₉N₃111.148 g/mol

Organic/Inorganic Small MoleculeChEBI source record

A member of the class of imidazoles that is 1H-imidazole substituted at position C-4 by a 2-aminoethyl group. — ChEBI

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Identity & molecular properties

Source-linked values

CAS number	51-45-6	ChEBI ↗
Molecular formula	C₅H₉N₃	ChEBI ↗
Molar mass	111.148 g/mol	ChEBI ↗
Monoisotopic mass	111.07965 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:18295	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	111.15 g/mol	PubChem ↗
Exact mass	111.079647300 Da	PubChem ↗
Computed XLogP	-0.7	PubChem ↗
Topological polar surface area (Å²)	54.7	PubChem ↗
H-bond donors	2	PubChem ↗
H-bond acceptors	2	PubChem ↗
Rotatable bonds	2	PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

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Source preferred name

histamine

IUPAC name

2-(1H-imidazol-4-yl)ethanamine

InChIKey

NTYJJOPFIAHURM-UHFFFAOYSA-N

SMILES

NCCc1cncn1

InChI

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

Names & synonyms

2-(1H-imidazol-4-yl)ethanamine

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

imidazolesChEBI parent class · 24780 ↗aralkylamino compoundChEBI parent class · 64365 ↗

organic heterocyclic compound organic molecular entity

Roles recorded in ChEBI

neurotransmitterantineoplastic agentimmunosuppressive agentanti-asthmatic agentanti-inflammatory agentmouse metabolitehuman metabolite

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00899701 mol

Uses 111.148 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 5 atoms

54.03%

N

Nitrogen · 3 atoms

37.81%

H

Hydrogen · 9 atoms

8.16%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

Evidence for histamine as a neurotransmitter in the cardiac sympathetic nervous system. ↗American journal of physiology. Heart and circulatory physiology · 2006 Jul · PMID 16399866

Histamine H(3) receptor-mediated signaling protects mice from cerebral malaria. ↗PloS one · 2009 Jun 23 · PMID 19547708

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:18295

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 774 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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