Chemical substance record

Myosmine

532-12-7C₉H₁₀N₂146.193 g/mol

Organic/Inorganic Small MoleculeChEBI source record

A member of the class of pyridines that is pyridine substituted by a 3,4-dihydro-2H-pyrrol-5-yl group at position 3. It is an alkaloid found in tobacco plants and exhibits genotoxic effects. — ChEBI

Safety references

Safety documents & references

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Identity & molecular properties

Source-linked values

CAS number	532-12-7	ChEBI ↗
Molecular formula	C₉H₁₀N₂	ChEBI ↗
Molar mass	146.193 g/mol	ChEBI ↗
Monoisotopic mass	146.0844 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:7051	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	146.19 g/mol	PubChem ↗
Exact mass	146.084398327 Da	PubChem ↗
Computed XLogP	0.6	PubChem ↗
Topological polar surface area (Å²)	25.3	PubChem ↗
H-bond donors	0	PubChem ↗
H-bond acceptors	2	PubChem ↗
Rotatable bonds	1	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

myosmine

IUPAC name

3-(3,4-dihydro-2H-pyrrol-5-yl)pyridine

InChIKey

DPNGWXJMIILTBS-UHFFFAOYSA-N

SMILES

c1cncc(C2=NCCC2)c1

InChI

InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2

Names & synonyms

3-(3,4-dihydro-2H-pyrrol-5-yl)pyridine

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

Classification & relationships

ChEBI ontology

pyrrolineChEBI parent class · 23763 ↗pyridine alkaloidChEBI parent class · 26416 ↗

organic heterocyclic compound organic molecular entity

Roles recorded in ChEBI

mutagenEC 1.14.14.14 (aromatase) inhibitorplant 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

0.00684027 mol

Uses 146.193 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 · 9 atoms

73.94%

N

Nitrogen · 2 atoms

19.16%

H

Hydrogen · 10 atoms

6.89%

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

N-Nitrosation of myosmine yields HPB (4-hydroxy-1-(3-pyridyl)-1-butanone) and NNN (N-nitrosonornicotine). ↗Journal of agricultural and food chemistry · 2000 Feb · PMID 10691645

Nitrosation of dietary myosmine as risk factor of human cancer. ↗Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association · 2002 Aug · PMID 12067587

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:7051

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

Additional molecular descriptorsNCBI PubChem · CID 442649 · 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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