CAS No.535-83-1,TRIGONELLINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	535-83-1
Name:	TRIGONELLINE
Article Data:	17

Formula:	C₇H₇NO₂
Molecular Weight:	137.138
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;
EINECS:	208-620-5
Density:	1.217 g/cm³
Melting Point:	260°C (dec.)
Boiling Point:	266.433 °C at 760 mmHg
Flash Point:	114.935 °C
Safety:	24/25
PSA:	44.01000
LogP:	-1.12540

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

Conditions	Yield
dmap In pyridine	A 87% B n/a
dmap In pyridine	A 87% B n/a
dmap In pyridine	A 87% B n/a

...Expand

: 59-67-6
nicotinic acid

: 74-88-4
methyl iodide

: 535-83-1
Trigonelline

Conditions

Conditions	Yield
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

Conditions	Yield
at 100 - 150℃; Behandeln des Reaktionsprodukts mit Silberoxid in H2O;

: 6138-42-7
3-Carboxy-1-methylpyridiniumiodid

: 535-83-1
Trigonelline

Conditions

Conditions	Yield
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

Conditions	Yield
With water Ambient temperature; Further byproducts given;	A 0.14 g B 0.68 g C 0.04 g D 0.26 g

...Expand

: 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

Conditions	Yield
With water Ambient temperature;	A 0.11 g B 0.01 g

: 98-92-0
nicotinamide

: 535-83-1
Trigonelline

Conditions

Conditions	Yield
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

: 59-67-6
nicotinic acid

: 14031-35-7, 17176-17-9, 29908-03-0, 75044-81-4, 78548-84-2, 79647-17-9, 91279-78-6
S-Adenosyl-L-methionine

: 535-83-1
Trigonelline

Conditions

Conditions	Yield
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

Conditions	Yield
	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

Conditions	Yield
With sodium borohydrid; sodium carbonate In methanol; thionyl chloride; ethanol; N,N-dimethyl-formamide	18%

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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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