[ CAS No. 1005-24-9 ] {[proInfo.proName]}

Name: 1005-24-9|3-Carbamoyl-1-methylpyridin-1-ium chloride|98%
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SKU: A826893
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Quality Control of [ 1005-24-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1005-24-9 ]

Product Details of [ 1005-24-9 ]

CAS No. :	1005-24-9	MDL No. :	MFCD00060042
Formula :	C₇H₉ClN₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BWVDQVQUNNBTLK-UHFFFAOYSA-N
M.W :	172.61	Pubchem ID :	70495
Synonyms :	1-Methylnicotinamide chloride;1-Methylnicotinamide (chloride);Nicotinamide methochloride;N1-Methylnicotinamide chloride;Trigonellamide chloride;3-Carbamoyl-1-methylpyridin-1-ium chloride;1-MNA	Chemical Name :	3-Carbamoyl-1-methylpyridin-1-ium chloride

Calculated chemistry of [ 1005-24-9 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.98
TPSA :	46.97 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.36
Log Po/w (XLOGP3) :	-3.59
Log Po/w (WLOGP) :	-3.39
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	0.12
Consensus Log Po/w :	-2.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.01
Solubility :	1780.0 mg/ml ; 10.3 mol/l
Class :	Highly soluble
Log S (Ali) :	3.19
Solubility :	266000.0 mg/ml ; 1540.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	12.2 mg/ml ; 0.0708 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

Safety of [ 1005-24-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1005-24-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 1005-24-9 ]
Downstream synthetic route of [ 1005-24-9 ]

[ 1005-24-9 ] Synthesis Path-Upstream 1~2

1
[ 1005-24-9 ]
[ 701-44-0 ]

Reference： [1] Recueil: Journal of the Royal Netherlands Chemical Society, 1982, vol. 101, # 10, p. 342 - 346
[2] Tetrahedron Letters, 1984, vol. 25, # 34, p. 3763 - 3764

2
[ 1005-24-9 ]
[ 6138-41-6 ]

Reference： [1] Journal of Pharmaceutical Sciences, 1993, vol. 82, # 8, p. 782 - 786

[ 1005-24-9 ] Synthesis Path-Downstream 1~24

1
[ 50-00-0 ]
[ 1005-24-9 ]
3-(hydroxymethyl-carbamoyl)-1-methyl-pyridinium; chloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With ethanol

Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC - DE840698, 1950, C [DRP/DRBP Org.Chem.][DRP/DRBP Org.Chem.]

2
[ 1005-24-9 ]
[ 67645-70-9 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; acetone

Reference： [1]Huff [Journal of Biological Chemistry, 1947, vol. 167, p. 151,152]

3
[ 1005-24-9 ]
[ 17750-27-5 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium dithionite; water-d2; sodium carbonate

Reference： [1]Hutton; Westheimer [Tetrahedron, 1958, vol. 3, p. 73,74]

4
[ 6456-44-6 ]
[ 1005-24-9 ]

Yield	Reaction Conditions	Operation in experiment
	With water; silver(I) chloride
	With silver(I) chloride In water

Reference： [1]Leach et al. [Australian Journal of Chemistry, 1953, vol. 6, p. 409,414] Karrer et al. [Helvetica Chimica Acta, 1936, vol. 19, p. 811,825]
[2]Zielonka, Jacek; Marcinek, Andrzej; Adamus, Jan; Gebicki, Jerzy [Journal of Physical Chemistry A, 2003, vol. 107, # 46, p. 9860 - 9864]

5
[ 19432-60-1 ]
[ 143-33-9 ]
[ 1005-24-9 ]

Yield	Reaction Conditions	Operation in experiment
	at 25℃; reaction in reversed-micellar system H₂O/ HTAB/ CHCl₃-isooctane, diff. molar ratios H₂O/ HTAB, other temp.;

Reference： [1]Goto, Ayako; Kishimoto, Hiroshi [Journal of the Chemical Society. Perkin transactions II, 1990, # 1, p. 73 - 78]

6
[ 2897-83-8 ]
[ 1005-24-9 ]
C₂₁H₁₇N₃O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
9.4%	With potassium hydroxide In ethanol Ambient temperature;

Reference： [1]Kovar; Weidemann [Archiv der Pharmazie, 1984, vol. 317, # 12, p. 977 - 983]

7
[ 143-33-9 ]
[ 1005-24-9 ]
[ 19432-60-1 ]

Yield	Reaction Conditions	Operation in experiment
	at 25℃; reaction in reversed-micellar system H₂O/ HTAB/ CHCl₃-isooctane, diff. molar ratios H₂O/ HTAB, other temp.;
	With cetyltrimethylammonim bromide In 2,2,4-trimethylpentane; water at 25℃; further solvents: MeOH, CHCl₃; reaction under var. conditions;

Reference： [1]Goto, Ayako; Kishimoto, Hiroshi [Journal of the Chemical Society. Perkin transactions II, 1990, # 1, p. 73 - 78]
[2]Goto; Kishimoto [Bulletin of the Chemical Society of Japan, 1989, vol. 62, # 9, p. 2854 - 2861]

8
[ 1005-24-9 ]
[ 145-41-5 ]
C₃₁H₃₈N₂O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
16.6%	With potassium hydroxide for 12h; Ambient temperature;

Reference： [1]Kovar; Weidemann [Archiv der Pharmazie, 1984, vol. 317, # 12, p. 977 - 983]

9
[ 1005-24-9 ]
[ 701-44-0 ]

Reference： [1]Recueil des Travaux Chimiques des Pays-Bas,1982,vol. 101,p. 342 - 346
[2]Tetrahedron Letters,1984,vol. 25,p. 3763 - 3764

10
[ 1005-24-9 ]
[ 6138-41-6 ]

Reference： [1]Journal of Pharmaceutical Sciences,1993,vol. 82,p. 782 - 786

11
[ 1005-24-9 ]
[ 77837-12-8 ]

Yield	Reaction Conditions	Operation in experiment
80%	With potassium permanganate In ammonia

Reference： [1]Plas, H. C. van der; Buurman, D. J. [Tetrahedron Letters, 1984, vol. 25, # 34, p. 3763 - 3764]

12
[ 1005-24-9 ]
[ 67-64-1 ]
[ 94704-75-3 ]

Yield	Reaction Conditions	Operation in experiment
	Yield given. Multistep reaction;

Reference： [1]Kovar; Weidemann [Archiv der Pharmazie, 1984, vol. 317, # 12, p. 977 - 983]

Yield	Reaction Conditions	Operation in experiment
	Red. m. H2/Pd-Kohle zu 1-Methyl-3-carbomoyl-2-piperidin;

15
[ 1005-24-9 ]
[ 17750-27-5 ]

Reference： [1]Hutton; Westheimer [Tetrahedron, 1958, vol. 3, p. 73,74]

Yield	Reaction Conditions	Operation in experiment
	Nicotinamid-methoiodid, AgCl (S. 751);

17
[ 1005-24-9 ]
[ 67-64-1 ]
[ 94704-75-3 ]

Yield	Reaction Conditions	Operation in experiment
	Erwaermen der Reaktionsloesung mit konz. HCl;

Reference： [1]Huff [Journal of Biological Chemistry, 1947, vol. 167, p. 151,152]

18
[ 1005-24-9 ]
[ 17750-23-1 ]

Yield	Reaction Conditions	Operation in experiment
60%	With sodium dithionite; sodium carbonate In water
60%	With sodium dithionite; sodium carbonate for 0.333333h;

Reference： [1]Marcinek, Andrzej; Zielonka, Jacek; Gebicki, Jerzy; Gordon, Charles M.; Dunkin, Ian R. [Journal of Physical Chemistry A, 2001, vol. 105, # 40, p. 9305 - 9309]
[2]Zielonka, Jacek; Marcinek, Andrzej; Adamus, Jan; Gebicki, Jerzy [Journal of Physical Chemistry A, 2003, vol. 107, # 46, p. 9860 - 9864]

19
[ 98-92-0 ]
[ 1005-24-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: methanol / 20 °C 2: AgCl / H₂O
	Multi-step reaction with 2 steps 2: AgCl; H₂O

Reference： [1]Zielonka, Jacek; Marcinek, Andrzej; Adamus, Jan; Gebicki, Jerzy [Journal of Physical Chemistry A, 2003, vol. 107, # 46, p. 9860 - 9864]
[2]Karrer et al. [Helvetica Chimica Acta, 1936, vol. 19, p. 811,825]

20
[ 1005-24-9 ]
[ 15307-79-6 ]
diclofenac NMN-salt [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In methanol	1 Example 1: NMN-salt of Diclofenac; A solution of 3.18 g of diclofenac sodium salt in 25 ml of methanol is mixed with a partial solution of 1.72 g of NMN-chloride in 24 ml of methanol. The resulting clear yellow solution is evaporated to dryness in vacuo to give 4.99 g of yellow foam. This is taken up in 50 ml of 1-butanol, the resulting suspension stirred at 50° C for 15 minutes and the insoluble material filtered off. The filtrate, along with butanol-washings, is again evaporated in vacuo to give 4.42 g of an orange-coloured powder. A solution of this powder in 50 ml of 1-butanol is diluted with three volumes of methyl-lbutylether to precipitate the product. This is collected by suction-filtration, washed with the diluent and dried in vacuo. Yield: 3.02 g of orange-coloured powder, m.p. 176-178 0C, C2IH19CI2N3O3.

Reference： [1]Current Patent Assignee: CERECON - WO2007/65281, 2007, A1 Location in patent: Page/Page column 9

21
[ 1005-24-9 ]
[ 26159-34-2 ]
naproxen NMN-salt [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In methanol;	Example 2: NMN-salt of Naproxen; A solution of 4.00 g of <strong>[26159-34-2]naproxen sodium salt</strong> in 40 ml of methanol is combined with a solution of 2.74 g of NMN-chloride in 37 ml of methanol, which solution is prepared in an ultrasound-bath. The resulting yellow solution is condensed to dryness in vacuo. The residue is taken up in 80 ml of 1-butanol, the suspension warmed to 50 C for 15 minutes, the insoluble material filtered off (glass-frit) and washed with butanol (20 ml). Evaporation of the combined filtrate and washings in vacuo yields 6.32 g of crude product. This is dissolved in 80 ml of butanol and precipitated by the addition of 200 ml of ethyl-tbutylether. Filtration and drying of the precipitate gives 4.69 g of orange coloured product. Final purification is achieved by dissolution in 5 ml of hot water, dilution with 20 ml of ethanol and successive precipitation by addition of 150 ml of diethyl ether. The product is collected on a glass frit, washed thrice with diethyl ether and dried in high vacuum. Yield: 3.52 g of orange-coloured powder m.p. 99-1010C, C21H22N2O4 x 1.5 H2ONMN-halides served as starting materials for the preparation of the salts were first described by Karrer P. et al., HeIv. Chim. Acta 1936, vol.19, 826..

Reference： [1]Patent: WO2007/65281,2007,A1 .Location in patent: Page/Page column 9

22
[ 66423-05-0 ]
[ 1005-24-9 ]
[ 1354726-07-0 ]

Yield	Reaction Conditions	Operation in experiment
95%	In methanol at 59.84℃;	1.A.XIII Methanolic solutions of 1-methylnicotinamide chloride and potassium salt of (+)-( R)-2-(4-chloro-2-methylphenoxy)propionic acid were added to the reaction vessel. After precipitation of potassium chloride, it was filtered out from the solution and the solvent was evaporated under vacuum. The product was obtained as a white powder with a sharp melting point. The reaction proceeded with 95% yield. Elemental analysisC17H19CIN2O4 calculated values: C = 58.21%, H = 5.46%, N = 7.99 %, observed: C = 57.97%, H = 5.80%, N = 8.12%

Reference： [1]Current Patent Assignee: THE UNIVERSITY OF ALABAMA SYSTEM - WO2012/6313, 2012, A2 Location in patent: Page/Page column 54

23
[ 1005-24-9 ]
3-carbamoyl-1-methylpyrininium nitrite [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium nitrite In methanol at 45℃; for 2h;	1 Synthesis of 3 -carbamoyl- 1-methylpyridinium (MNANC nitrite 8.63 g (0.05 mole) of 3-carbamoyl-l-methylpirydinium chloride and 30 mL of methanol were introduced into a flask, and then 3.59 g (0.052 mole) of sodium nitrite was added. The reaction was conducted at 45°C for two hours under constant stirring. As a result of the anion exchange reaction, a white precipitate of sodium chloride appeared. The resulting inorganic salt was filtered out, and the methanol was evaporated under reduced pressure. The contents of the flask were then dissolved in anhydrous ethanol, and the residue of the insoluble excess of sodium nitrite was filtered out. The solvent, under reduced pressure, was evaporated out of the filtrate, and the 3 -carbamoyl- 1- methylpyridinium nitrate (ΠΙ) was obtained in 98% yield. The synthesised ionic liquid is a yellow solid with a melting point of 82-84°C. The structure of the compound was confirmed by a spectrum of proton and carbon nuclear magnetic resonance: NMR (400MHz, CDC13) δ [ppm] = 4.53 (s, 3H); 4.81 (s, 2H); 8.22 (t, J= 6.6 Hz, 1H); 8.93 (d, J= 9,3 Hz, 1H); 9.01 (d, J= 6,4 Hz lH); 9.32 (s, 1H); 13C NMR (100MHz, CDC13) δ [ppm] = 168.55; 150.13; 147.93 ; 146.42; 136.29; 130.88; 51.42. CHN elemental analysis for C7H9N3O3 (Mmol = 183.16 g/mol): calculated values (%): C = 45.90; H = 4.95; N = 22.94; measured values: C = 45.67; H = 5.1 1 ; N = 22.76. Thermal stability was determined using the TG technique under a nitrogen atmosphere (with the use of the Mettler Toledo Star TGA/DSC 1 device). The product after synthesis contained 6% of water, which was mainly adsorbed water. Tonset5% is 170°C and Tonset = 195°C.

Reference： [1]Current Patent Assignee: JAGIELLONIAN UNIVERSITY - WO2014/200373, 2014, A1 Location in patent: Page/Page column 5-6

24
[ 64-18-6 ]
[ 1005-24-9 ]
[ 98-86-2 ]
8-hydroxy-2-methyl-6-phenyl-2,7-naphthyridin-2-ium chloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
33%	Stage #1: 1-methylnicotinamide chloride; acetophenone With potassium hydroxide In methanol; water at 0℃; for 2h; Stage #2: formic acid In methanol; water for 0.166667h; Reflux; Stage #3: With hydrogenchloride In ethanol; water

Reference： [1]Schiedel; Fallarero; Luise; Sippl; Vuorela; Jung [MedChemComm, 2017, vol. 8, # 2, p. 465 - 470]

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P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 1005-24-9 ] {[proInfo.proName]}

Quality Control of [ 1005-24-9 ]

Related Doc. of [ 1005-24-9 ]

Product Details of [ 1005-24-9 ]

Calculated chemistry of [ 1005-24-9 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1005-24-9 ]

Application In Synthesis of [ 1005-24-9 ]

[ 1005-24-9 ] Synthesis Path-Upstream 1~2

[ 1005-24-9 ] Synthesis Path-Downstream 1~24

Related Functional Groups of [ 1005-24-9 ]

Amides

Amines

Related Parent Nucleus of [ 1005-24-9 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

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[ 1005-24-9 ]

Related Parent Nucleus of
[ 1005-24-9 ]