1-Methyl-3-pyridiniumcarboxylate

Basic Information

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CAS Number

535-83-1

Molecular Formula

C7H7NO2

Molecular Weight

137.14 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Physical State

Powder

Melting Point

214-220°C

Boiling Point

251.96°C (rough estimate)

Solubility

In water, 1.0X10+6 mg/L at 25 °C (est) /miscible/

Refractive Index

1.5030 (estimate)

Vapor Pressure

3.18X10-3 mm Hg at 25 °C (est)

SMILES

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C[N+]1=CC=CC(=C1)C(=O)[O-]

InChI

InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3

InChIKey

WWNNZCOKKKDOPX-UHFFFAOYSA-N

LogP

-1.12540

Complexity

130

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

3NQ9N60I00
DTXSID2026230
NCGC00095649-02
N'-Methylnicotinic acid
NCGC00095649-03
WWNNZCOKKKDOPX-UHFFFAOYSA-N
1ST40340
Nicotinic acid N-methylbetaine
NCGC00095649-01
DTXCID906230
NCGC00095649-07
HY-N0414
W-105723
TRIGONELLINE [HSDB]
SCHEMBL195666
AC-34290
SMR001233244
N-Methylnicotinic acid betaine
5-22-02-00143 (Beilstein Handbook Reference)
NCGC00095649-04
Caffearine
NS00014578
Trigonelline
TRIGONELLINE (USP-RS)
Q928965
TRIGONELLINE (CONSTITUENT OF FENUGREEK SEED)
CCRIS 1332
CS-0008944
Caffearin
1-methylpyridin-1-ium-3-carboxylate
NSC-714350

MDL Number

MFCD00054262

FAQ

What is 1-Methyl-3-pyridiniumcarboxylate (CAS: 535-83-1)?

1-Methyl-3-pyridiniumcarboxylate (CAS: 535-83-1) is an organic compound with the chemical formula C7H8N2O2. It is a derivative of pyridine and exhibits carboxylate functionality. This compound is known for its ability to act as a ligand in coordination chemistry and is used in various chemical applications. It is a colorless solid at room temperature and is soluble in polar solvents.

What are the main uses of 1-Methyl-3-pyridiniumcarboxylate (CAS: 535-83-1)?

1-Methyl-3-pyridiniumcarboxylate (CAS: 535-83-1) is primarily used in pharmaceutical research as a building block for drug development. It also finds applications in organic synthesis, catalysis, and as a reagent in analytical chemistry. Its unique chemical structure makes it valuable in the design of chelating agents and in studies related to metal ion interactions.

Is 1-Methyl-3-pyridiniumcarboxylate (CAS: 535-83-1) safe?

1-Methyl-3-pyridiniumcarboxylate (CAS: 535-83-1) is generally considered safe when handled properly. However, it should be treated with care, as it may cause irritation to the skin and eyes. Safety data sheets recommend using appropriate personal protective equipment (PPE) such as gloves and goggles. It is important to follow standard laboratory safety protocols to ensure safe handling and minimize exposure.

How should 1-Methyl-3-pyridiniumcarboxylate (CAS: 535-83-1) be stored?

1-Methyl-3-pyridiniumcarboxylate (CAS: 535-83-1) should be stored in a cool, dry, and dark place, away from moisture and heat. It is best kept in a sealed container to prevent degradation. Storage at temperatures below 25°C is recommended to maintain stability. Avoid exposure to air and light to preserve its chemical integrity.