[ CAS No. 59718-84-2 ]

Name: 59718-84-2|Methyl 3-methylpicolinate|98%
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SKU: A586467
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3d Animation Molecule Structure of 59718-84-2

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Quality Control of [ 59718-84-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 59718-84-2 ]

SDS Specification

Alternatived Products of [ 59718-84-2 ]

Product Details of [ 59718-84-2 ]

CAS No. :	59718-84-2	MDL No. :	MFCD03789583
Formula :	C₈H₉NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CCQFKEITVOTHIW-UHFFFAOYSA-N
M.W :	151.16	Pubchem ID :	12264487
Synonyms :

Calculated chemistry of [ 59718-84-2 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.48
TPSA :	39.19 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	1.77 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (Ali) :	-1.83
Solubility :	2.25 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.512 mg/ml ; 0.00339 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Safety of [ 59718-84-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 59718-84-2 ]

* 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 [ 59718-84-2 ]
Downstream synthetic route of [ 59718-84-2 ]

[ 59718-84-2 ] Synthesis Path-Upstream 1~16

1
[ 583-61-9 ]
[ 67-56-1 ]
[ 55589-47-4 ]
[ 59718-84-2 ]

Reference： [1] Organic Preparations and Procedures International, 1999, vol. 31, # 1, p. 120 - 123

2
[ 3430-17-9 ]
[ 67-56-1 ]
[ 201230-82-2 ]
[ 59718-84-2 ]

Yield	Reaction Conditions	Operation in experiment
93.6%	at 80℃; for 16 h;	A mixture of 2-bromo-3-methylpyridine (5.0 g, 29.0 mmol), Pd(dppf)C12 (2.1 g, 2.9 mmol), and triethylamine (8.8 g, 87 mmol) in methanol (250 mL) was stirred at 80 °C under CO atmosphere (50 psi) for 16 h. The mixture was filtered and the filtrate concentrated in vacuo, then purified by column chromatography on Si02 to give the desired product (4.1 g, 93.6percent). LCMS (mlz): 152.0 (M+1).

Reference： [1] Patent: WO2015/200677, 2015, A2, . Location in patent: Paragraph 00470; 00471

3
[ 67-56-1 ]
[ 4021-07-2 ]
[ 59718-84-2 ]

Yield	Reaction Conditions	Operation in experiment
85%	Reflux	General procedure: To a solution of carboxylic acid 22 or 29–31 (0.1mol) in dry methanol (150mL), concd H₂SO₄ (20mL) was added. The mixture was refluxed for 15–20h (LC–MS control). The solvent was removed in vacuo, and the residue was dissolved in H₂O. The solution was made alkaline with cold saturated aq K₂CO₃ and extracted with CH₂Cl₂ (4×50mL). The combined organic extracts were dried over Na₂SO₄ and evaporated in vacuo. The residue was purified by flash chromatography (EtOAc as eluent) or distilled in vacuo to give 17–20.

Reference： [1] Tetrahedron, 2013, vol. 69, # 33, p. 6799 - 6803

4
[ 124-38-9 ]
[ 13737-07-0 ]
[ 74-88-4 ]
[ 59718-84-2 ]

Reference： [1] Patent: US2017/240485, 2017, A1, . Location in patent: Paragraph 0129
[2] Chemistry - A European Journal, 2016, vol. 22, # 9, p. 2930 - 2934

5
[ 594-27-4 ]
[ 157865-84-4 ]
[ 59718-84-2 ]

Reference： [1] Tetrahedron Letters, 1996, vol. 37, # 4, p. 459 - 462

6
[ 1071068-55-7 ]
[ 59718-84-2 ]

Reference： [1] Organic Syntheses, 2003, vol. 80, p. 133 - 143

7
[ 67-56-1 ]
[ 1071068-55-7 ]
[ 59718-84-2 ]

Reference： [1] Journal of Organic Chemistry, 1998, vol. 63, # 22, p. 7840 - 7850

8
[ 874-24-8 ]
[ 59718-84-2 ]

Reference： [1] Tetrahedron Letters, 1996, vol. 37, # 4, p. 459 - 462

9
[ 62733-99-7 ]
[ 59718-84-2 ]

Reference： [1] Tetrahedron Letters, 1996, vol. 37, # 4, p. 459 - 462

10
[ 3430-17-9 ]
[ 59718-84-2 ]

Reference： [1] Chemistry - A European Journal, 2016, vol. 22, # 9, p. 2930 - 2934

11
[ 20970-75-6 ]
[ 59718-84-2 ]

Reference： [1] Tetrahedron, 2013, vol. 69, # 33, p. 6799 - 6803

12
[ 583-61-9 ]
[ 67-56-1 ]
[ 55589-47-4 ]
[ 59718-84-2 ]

Reference： [1] Organic Preparations and Procedures International, 1999, vol. 31, # 1, p. 120 - 123

13
[ 59718-84-2 ]
[ 116986-09-5 ]

Yield	Reaction Conditions	Operation in experiment
80.6%	With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane at 90℃; for 16 h; Inert atmosphere	A mixture of methyl 3-methylpicolinate (4.1 g, 27.1 mmol), NBS (5.8 g, 32.5 mmol), and AIBN (100 mg, 0.61 mmol) in carbon tetrachloride (55 mL) was stuffed at 90 °C for 16 h under nitrogen. The mixture was filtered and concentrated before being purified by column chromatography to give the desired product (5.0 g, 80.6percent). ‘H NMR (400 MHz, CDC13, ): 8.67 (dd, J= 1.6, 4.6 Hz, 1 H), 7.91 (dd, J= 1.5, 7.9 Hz, 1 H), 7.48 (dd, J= 4.6, 7.9 Hz, 1 H), 4.95 (s, 2 H), 4.07 — 4.03 (m, 3 H). LCMS (mlz): 229.9 (M+1).

Reference： [1] Patent: WO2015/200677, 2015, A2, . Location in patent: Paragraph 00472; 00473
[2] Journal fuer Praktische Chemie (Leipzig), 1987, vol. 329, # 4, p. 557 - 562
[3] Organic Letters, 2017, vol. 19, # 14, p. 3895 - 3898

14
[ 59718-84-2 ]
[ 878207-92-2 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 6, p. 1736 - 1739
[2] Patent: WO2014/209727, 2014, A1,
[3] Patent: WO2014/205593, 2014, A1,
[4] Patent: US2015/57260, 2015, A1,
[5] Patent: WO2015/25026, 2015, A1,
[6] Patent: WO2015/94912, 2015, A1,

15
[ 59718-84-2 ]
[ 1201924-32-4 ]

Reference： [1] Patent: WO2015/94912, 2015, A1,

16
[ 59718-84-2 ]
[ 1029720-23-7 ]

Yield	Reaction Conditions	Operation in experiment
83%	With N-Bromosuccinimide In tetrachloromethane for 16 h; Reflux	To a solution of ester 17–20 (13.7g, 0.100mol) in dry CCl₄ (400mL), N-bromosuccinimide (35.6g, 0.200mol) was added. The mixture was slowly heated to reflux, then refluxed for 16h (monitored by LC–MS), and then cooled to rt. The succinimide was filtered off, and the filtrate was concentrated under reduced pressure to give gem-dibromomethyl compound 25–28. Analytical samples were prepared by chromatography (hexanes–EtOAc (1:9)).

Reference： [1] Tetrahedron, 2013, vol. 69, # 33, p. 6799 - 6803

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Ghs Precautionary Statements

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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
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Yield	Reaction Conditions	Operation in experiment
98%	With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 0 - 20℃; for 4.0h;	To a solution of <strong>[59718-84-2]methyl 3-methylpicolinate</strong> (5.0 g, 33.1 mmol) in dichloromethane (100 ml) was added of m-chloroperbenzoic acid (8.9 g, 39.7 mmol) at 0oC. After being stirred for 4 h at room temperature, the reaction mixture was combined with 100 ml of water, extracted with dichoromethane (50 ml x 2), and washed with water and sat. sodium bicarbonate solution. The combined organic layer was dried over anhydrous sodium sulfate, and filtered. The solvent was removed from the filtrate under reduced pressure, and the resulting residue was refined by silica gel column chromatography (5% MeOH/CH2Cl2) to give 5.3g (yield 98%) of the title compound. 1H NMR(300MHz, CDCl3) delta 8.09 (d, J = 6.3 Hz, 1H), 7.12 (m, 1H), 7.13 (d, J = 7.9 Hz, 1H), 4.03 (s, 3H), 2.30 (s, 3H).
96%	With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 45℃; for 4.0h;	A solution of <strong>[59718-84-2]methyl 3-methylpyridine-2-carboxylate</strong> (800 mg, 5.29 mmol, 1.00 equiv) and 3-chloroperoxybenzoic acid (1826 mg, 10.58 mmol, 2.00 equiv) in dichloromethane (20 mL) was stirred for 4 hours at 45 C. The resulting solution was concentrated under vacuum and the residue was purified by a silica gel column eluting with ethyl acetate/petroleum ether (1:3). This resulted in the title compound (850 mg, 96%) as yellow oil. LC-MS (ES, m/z): 168 [M+H]+.
96%	With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 45℃; for 4.0h;	A solution of <strong>[59718-84-2]methyl 3-methylpyridine-2-carboxylate</strong> (800 mg, 5.29 mmol, 1.00 equiv) and 3-chloroperoxybenzoic acid (1826 mg, 10.58 mmol, 2.00 equiv) in dichloromethane (20 mL) was stirred for 4 hours at 45 C. The resulting solution was concentrated under vacuum and the residue was purified by a silica gel column eluting with ethyl acetate/petroleum ether (1:3). This resulted in the title compound (850 mg, 96%) as yellow oil. LC-MS (ES, mlz): 168 [M+H]+

89.9%	With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 0 - 20℃; for 16.25h;	To a solution of <strong>[59718-84-2]methyl 3-methylpyridine-2-carboxylate</strong> (13.0 g, 0.086 mol) in CH2CI2 (130 mL) is added meta-chloroperoxybenzoic acid (89.05 g, 0.258 mol, 50 % w/w) portionwise at 0 C. The reaction mixture is stirred for 15 minutes at 0C and then gradually warmed to ambient temperature. After 16 hours, saturated NaHC03 solution (100 mL) is added. The mixture is stirred for 30 minutes and is extracted with CH2CI2. The combined organic layers are washed with 0.5M NaOH aqueous solution (2 chi 50 mL), dried over sodium sulfate, filtered, and concentrated under reduced pressure to give methyl 3 -methyl- 1 -oxido-pyridin- 1 -ium-2-carboxylate as an off- white solid (13.0 g, 89.9%). The residue is used in the next step without further purification. Mass spectrum (m z): 168.2 (M+H)+.
85%	With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 20℃; for 24.0h;Inert atmosphere;	To a solution of ethyl 2-methyl-3-pyridinecarboxylate (1.86 ml_, 12.1 mmol) in DCM (50 ml_) mCPBA was added (4.18 g, 24.2 mmol) at RT. The solution was stirred at RT for 24 hrs. The solution was filtered and concentrated. The residue was purified by FC on silica (eluent: DCM to 15% MeOH) to a solid still containing mCBA that was dissolved with DCM and washed with NaHC03, the organic phase was dried and evaporated to afford 2- (methoxycarbonyl)-3-methylpyridin-N oxide (p134, 1.9 g, y=85%). MS (m/z): 168.1 [M]+.
79%	With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 20℃;	A mixture of <strong>[59718-84-2]methyl 3-methylpicolinate</strong> (2 g, 14.8 mmol) and m-CPBA (3 g, 17.8 mmol) in DCM (35 mL) was stirred at RT overnight. Then the mixture was washed with NaHSC (a.q.) and concentrated in vacuum. The residue was purified by column chromatography (DCM : MeOH = 200 : 1) to give the product of 2-(methoxycarbonyl)-3- methylpyridine 1-oxide (1.89 g, yield: 79%). -NMR (CDC13> 400 MHz) delta 8.05 (d, J= 6.0 Hz, 1H), 7.18 (t, J= 8.4 Hz, 1H), 7.10 (d, J= 8.0 Hz, 1H), 3.95 (s, 3H), 2.23 (s, 3H). MS (M+H)+: 168.
79%	With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 25℃;	A mixture of <strong>[59718-84-2]methyl 3-methylpicolinate</strong> (2 g, 14.8 mmol) and m-CPBA (3 g, 17.8mmol) in DCM (35 mE) was stirred at RT overnight. Then the mixture was washed with NaHSO3 (a.q.) and concentrated in vacuum. The residue was purified by column chromatography (DCM:MeOH = 200: 1) to give the product of 2-(methoxycarbonyl)-3-methylpyridine 1-oxide (1.89 g, yield: 79%). ?H-NMR (CDC13, 400 MHz) 8.05 (d, J 6.0 Hz, 1H), 7.18 (t, J 8.4 Hz, 1H), 7.10 (d, J= 8.0 Hz, 1H), 3.95 (s, 3H), 2.23 (s, 3H). MS (M+H): 168.
	With dihydrogen peroxide; In water; acetic acid; at 20 - 60℃;	Example 716-[4-Chloro-3-[[(tricyclo[3.3.1.13'7]dec-l-ylmethyl)amino]carbonyl]phenyl]-3-methyl-2-pyridinecarboxylic acidCla) 3-Methyl-2-pyridinecarboxyIic acid 1-oxide, methyl esterA solution of 3-methyl 2-pyridinecarboxylic acid, methyl ester (340 mg) in acetic acid (5mL) and 35% aqueous hydrogen peroxide (5 mL) was heated at 60C for 5 hours beforebeing stirred at room temperature overnight. The reaction mixture was quenched bypouring into a sodium sulfite/ ice water mixture (50 mL) and then extracted intodichloromethane (3 x 25 mL). The organics were dried over magnesium sulphate, filteredand concentrated to dryness to give the sub-title compound as a colourless oil (300 mg).MS: APCI(+ve) 168 (M+H4).

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. 59718-84-2 ]

Quality Control of [ 59718-84-2 ]

Related Doc. of [ 59718-84-2 ]

Product Details of [ 59718-84-2 ]

Calculated chemistry of [ 59718-84-2 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 59718-84-2 ]

Application In Synthesis of [ 59718-84-2 ]

[ 59718-84-2 ] Synthesis Path-Upstream 1~16

[ 59718-84-2 ] Synthesis Path-Downstream 1~69

Related Functional Groups of [ 59718-84-2 ]

Esters

Related Parent Nucleus of [ 59718-84-2 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 59718-84-2 ]

Related Parent Nucleus of
[ 59718-84-2 ]