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1-Methylpyridinium-3-carboxylate

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Name

1-Methylpyridinium-3-carboxylate

EINECS 208-620-5
CAS No. 535-83-1 Density 1.217 g/cm3
PSA 44.01000 LogP -1.12540
Solubility N/A Melting Point 260°C (dec.)
Formula C7H7NO2 Boiling Point 266.433 °C at 760 mmHg
Molecular Weight 137.138 Flash Point 114.935 °C
Transport Information N/A Appearance N/A
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 535-83-1 (TRIGONELLINE) Hazard Symbols N/A
Synonyms

Pyridinium,3-carboxy-1-methyl-, hydroxide, inner salt (8CI);Betaine nicotinate;Caffearine;Coffearin;Coffearine;Gynesine;N-Methylnicotinate;N-Methylnicotinic acid;Trigenolline;Trigonelline;1-methyl-1,2-dihydropyridine-3-carboxylic acid;N-methylnicotinic acid;

Article Data 17

1-Methylpyridinium-3-carboxylate Synthetic route

59277-89-3

acycloguanosine

trigonelline anhydride diiodide

trigonelline anhydride diiodide

A

1-Methyl-3-{[2-(9-guanylmethoxy)ethoxy]carbonyl}pyridinium iodide

1-Methyl-3-{[2-(9-guanylmethoxy)ethoxy]carbonyl}pyridinium iodide

B

535-83-1

Trigonelline

Conditions
ConditionsYield
dmap In pyridineA 87%
B n/a
dmap In pyridineA 87%
B n/a
dmap In pyridineA 87%
B n/a
59-67-6

nicotinic acid

74-88-4

methyl iodide

535-83-1

Trigonelline

Conditions
ConditionsYield
at 100 - 150℃; Behandeln des Reaktionsprodukts mit Silberoxid in H2O;
With triethylamine In benzene
614-18-6

3-pyridinecarboxylic acid ethyl ester

74-88-4

methyl iodide

535-83-1

Trigonelline

Conditions
ConditionsYield
at 100 - 150℃; Behandeln des Reaktionsprodukts mit Silberoxid in H2O;
6138-42-7

3-Carboxy-1-methylpyridiniumiodid

535-83-1

Trigonelline

Conditions
ConditionsYield
With water; silver(l) oxide
With methyloxirane In water for 72h;
75340-22-6

3-cyano-1-methyl-6-piperidino-1,6-dihydropyridine

A

72450-90-9

2-imino-1-methyl-1,2-dihydro-pyridine-3-carbaldehyde

B

535-83-1

Trigonelline

C

32399-08-9

2-methylamino-3-pyridinecarboxaldehyde

D

75340-21-5

(2Z,4E)-2-Formyl-5-piperidin-1-yl-penta-2,4-dienenitrile

Conditions
ConditionsYield
With water Ambient temperature; Further byproducts given;A 0.14 g
B 0.68 g
C 0.04 g
D 0.26 g
75340-30-6

1'-Methyl-3,4,5,6,1',2'-hexahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid amide

A

535-83-1

Trigonelline

B

C14H18N4O3

Conditions
ConditionsYield
With water Ambient temperature;A 0.11 g
B 0.01 g
98-92-0

nicotinamide

535-83-1

Trigonelline

Conditions
ConditionsYield
Multi-step reaction with 3 steps
2: 70 percent / neat (no solvent) / 2 h / Ambient temperature
3: 0.11 g / water / Ambient temperature
View Scheme
Conditions
ConditionsYield
With coffee trigonelline synthase; magnesium chloride In aq. buffer at 25℃; pH=7.5; Reagent/catalyst; Enzymatic reaction;
535-83-1

Trigonelline

407-25-0

trifluoroacetic anhydride

83819-50-5

N-Methyl-pyridinio-3-carbonsaeure-betain-trifluoracetat

Conditions
ConditionsYield
66%

N-ethyl-[[1-(2-pyrimidinyl)-4-piperidinyl]methyl]amine

535-83-1

Trigonelline

N-Ethyl-N-[[1-(2-pyrimidinyl)-4-piperidinyl]methyl]formamide

Conditions
ConditionsYield
With sodium borohydrid; sodium carbonate In methanol; thionyl chloride; ethanol; N,N-dimethyl-formamide18%

1-Methylpyridinium-3-carboxylate Specification

The Trigonelline, with the CAS registry number 535-83-1 and EINECS registry number 208-620-5, has the IUPAC name of 1-Methylpyridinium- 3-carboxylate. It is readily soluble in water or warm alcohol, less so in cold alcohol, and slightly so in chloroform or ether.And the molecular formula of the chemical is C7H7NO2.

The Trigonelline is an alkaloid, and occurs in many plants. And can be isolated from fenugreek seeds, garden peas, hemp seed, oats, potatoes, Stachys species, dahlia, Strophanthus species and Dichapetalum cymosum. It is also found in coffee.

The physical properties of Trigonelline are as following: (1)ACD/LogP: 1.06; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 40.54 ?2; (11)Index of Refraction: 1.554; (12)Molar Refractivity: 36.644 cm3; (13)Molar Volume: 114.337 cm3; (14)Polarizability: 14.527 10-24cm3; (15)Surface Tension: 47.866 dyne/cm; (16)Density: 1.217 g/cm3; (17)Flash Point: 114.935 °C; (18)Enthalpy of Vaporization: 55.524 kJ/mol; (19)Boiling Point: 266.433 °C at 760 mmHg; (20)Vapour Pressure: 0.002 mmHg at 25°C.

Preparation and uses of 3-Fluoro-4-phenylhydratropic acid: It can be prepared via the oxidation, esterification, transesterification, hydrolysis and decarboxylation of 2-fluoride acetophenone. What's more, it is an anti-inflammatory used as an analgesic.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C=1CN(C)/C=C\C=1
(2)InChI: InChI=1/C7H9NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-4H,5H2,1H3,(H,9,10)
(3)InChIKey: YCABHAGDPZAUBJ-UHFFFAOYAI

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 5gm/kg (5000mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 210, Pg. 27, 1974.
rat LD50 subcutaneous 5gm/kg (5000mg/kg)   Proceedings of the Society for Experimental Biology and Medicine. Vol. 62, Pg. 19, 1946.

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