1-甲基吡啶基-3-羧酸酯

Description

1-methylpyridinio-3-carboxylate · CAS 535-83-1 · C7H7NO2. UNII 3NQ9N60I00.

Identification

CAS Registry Number	535-83-1
PubChem CID	5570
Molecular formula	C7H7NO2
IUPAC name	1-methylpyridin-1-ium-3-carboxylate
UNII (FDA)	3NQ9N60I00

Computed Descriptors

Molecular Weight	137.14
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	137.047678466
Monoisotopic Mass	137.047678466
Topological Polar Surface Area	44
Heavy Atom Count	10
Formal Charge	0

Physical description & handling notes

• Solid
• Prisms, aqueous, from alcohol + water
• Colorless prisms. MP: 218 °C (decomposes). Very soluble in water. Soluble in alcohol; nearly insoluble in ether, benzene, and chloroform /Trigonelline anhydrous/
• When heated to decomposition it emits toxic vapors of /nitrogen oxides/.
• 139.87 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]
• 126.37 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]

Regulatory Status

GHS notification summary	33.3% (1 / 3)

GHS Hazard Classification

GHS notification summary	33.3% (1 / 3)
Reported hazard statements	H315 (33.3%), H319 (66.7%)

Documented Uses

• Plant seeds, coffee beans, synthetically by heating nicotinic acid with methyl iodide and treatment with silver oxide
• Pyridinium, 3-carboxy-1-methyl-, inner salt: ACTIVE
• /Has/ phytotoxic and growth regulatory properties. ... Trigonelline, a betaine derivative of nicotinic acid, arrests cell division at the G2 phase after DNA transcription. ... It has some selectivity towards legumes, arresting cell division in root tips of several leguminous species, while having no measurable effect on wheat or common sunflower ...
• ... The concentration-time curves of trigonelline in rabbits after ... iv administration were shown to fit one-compartment and two-compartment open model, respectively. The main parameters after iv /administration/ of trigonelline were as follows: T1/2 alpha was 10.8 min, T1/2 beta was 44.0 min, K21 was 0.044 min-1, K10 was 0.026 min-1, K12 was 0.017 min-1, AUC was 931.0 mg.min/L . /It was concluded that/ trigonelline showed a middle rate of absorption and fast rate of elimination in rabbit...
• ... Trigonelline (N-methylnicotinic acid) /is a metabolite of nicotinamide/.

Synonyms

Trigonelline; 535-83-1; Gynesine; N-Methylnicotinate; Caffearine; Coffearine; Trigonellin; 1-methylpyridin-1-ium-3-carboxylate; Betain nicotinate; Coffearin; Betaine nicotinate; 1-Methylpyridinio-3-carboxylate; Caffearin; Nicotinic acid N-methylbetaine; Trigenelline; 3-Carboxy-1-methylpyridinium hydroxide inner salt

Frequently Asked Questions

What are the CAS number and molecular formula of 1-methylpyridinio-3-carboxylate?

CAS 535-83-1; molecular formula C7H7NO2; molecular weight — g/mol.

What other names is 1-methylpyridinio-3-carboxylate known by?

Trigonelline, 535-83-1, Gynesine, N-Methylnicotinate, Caffearine, Coffearine.

Is 1-methylpyridinio-3-carboxylate classified as hazardous?

33.3% of GHS notifications report no hazard classification (1 of 3).

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.