[ CAS No. 167300-06-3 ] {[proInfo.proName]}

Name: 167300-06-3|3-(Methoxycarbonyl)-4-methylbenzoic acid|98%
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SKU: A213451
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Quality Control of [ 167300-06-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 167300-06-3 ]

SDS Specification

Alternatived Products of [ 167300-06-3 ]

Product Details of [ 167300-06-3 ]

CAS No. :	167300-06-3	MDL No. :	MFCD03265441
Formula :	C₁₀H₁₀O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FLYZXCACBSFFHE-UHFFFAOYSA-N
M.W :	194.18	Pubchem ID :	22069802
Synonyms :

Calculated chemistry of [ 167300-06-3 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.65
TPSA :	63.6 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.488 mg/ml ; 0.00251 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.109 mg/ml ; 0.000559 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	1.12 mg/ml ; 0.00578 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Safety of [ 167300-06-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 167300-06-3 ]

* 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 [ 167300-06-3 ]
Downstream synthetic route of [ 167300-06-3 ]

[ 167300-06-3 ] Synthesis Path-Upstream 1~4

1
[ 675148-96-6 ]
[ 167300-06-3 ]

Yield	Reaction Conditions	Operation in experiment
85%	With Oxone In N,N-dimethyl-formamide at 20℃; for 18 h;	Methyl 5-formyl-2-methylbenzoate jlntermediate 35J (268 mg, 1.5 mmol) was dissolved in DMF (5 ml) then Oxone (1.110 g, 1.8 mmol) was added and the reaction was stirred at ambient temperature for 18 hours. The reaction was diluted with EtOAc (10 ml) followed by aq HC1 (0.5 M, 20 ml) then the organics were separated, dried over Na2SO4, filtered and concentrated in vacuo to give the title compound as an off-white powder (247 mg, 85percent).1H NIVIR (500 IVIFIz, DMSO-d6) 8.38 (d, J = 1.8 Hz, 1H), 8.01 (dd, J = 7.9, 1.9 Hz, 1H), 7.48 (d, J = 8.0 Hz, 1H), 3.86 (s, 3H), 2.59 (s, 3H).

Reference： [1] Patent: WO2018/89433, 2018, A1, . Location in patent: Paragraph 00317

2
[ 67-56-1 ]
[ 201230-82-2 ]
[ 167300-06-3 ]

Reference： [1] Patent: WO2008/28617, 2008, A1, . Location in patent: Page/Page column 60-61

3
[ 105650-34-8 ]
[ 167300-06-3 ]

Reference： [1] Patent: WO2018/89433, 2018, A1,

4
[ 7697-26-9 ]
[ 79-22-1 ]
[ 167300-06-3 ]

Reference： [1] Patent: US9024022, 2015, B2, . Location in patent: Page/Page column 18

[ 167300-06-3 ] Synthesis Path-Downstream 1~17

1
[ 67-56-1 ]
BF₄^(1-)*C₈H₇N₂O₂⁽¹⁺⁾ [ No CAS ]
[ 201230-82-2 ]
[ 167300-06-3 ]

Yield	Reaction Conditions	Operation in experiment
	palladium diacetate; at 20℃; for 1.25h;	3-Amino-4-methylbenzoic acid was diazotized by stirring a solution in tetrafluoroboric acid at O0C. NaNO2 was added slowly, stirred at same temperature for Ih. White solid was filtered. Solid was washed with cooled water followed by Et2O. the crude diazonium salt was air dried and kept in freeze.The above diazonium salt was carbonylated in MeOH solution. Argon was passed through the solution for 15 min. Pd(OAc)2 was added into the reaction mixture under argon atmosphere at RT. Carbon monoxide was passed through the solution at RT under stirring for Ih. Reaction mixture was filtered through celite bed.Organics was concentrated crude was purified by column chromatography to get 4- methyl-isophthalic acid 3-methyl ester. . 1H NMR (400MHz, DMSO-de): 6 2.58 (3H, s), 3.85 (3H, s), 7.47 (IH, d, J = 7.97 Hz), 8.01 (IH, dd, J = 1.64 Hz, J = 7.88Hz), 8.37 (IH, d, J = 1.48 Hz), 13.19 (IH, bs). FIA MS: (m/z 194).To a stirred solution of the above mono-ester in THF 4-DMAP was added slowly at00C. (BOC)2O was added slowly to the reaction mixture and stirred for over night at RT. Reaction mass was concentrated and purified by column chromatography to get 4-Methyl-isophthalic acid 1-tert-butyl ester 3-methyl ester. 1H NMR (400MHz, <n="62"/>DMSO-de): delta 1.57 (9H, s), 2.50 (3H, s), 3.85 (3H, s), 7.46 (IH, d, J = 8.04 Hz), 7.96 (lH,dd, J = 1.84 Hz, J = 7.96 Hz), 8.30 (IH, d, J = 1.8 Hz). FIA MS: (m/z 250)To a stirred solution of the above mixed methyl-(tert. -butyl) ester in DMF-H2O,NaOH was added. Reaction mixture was stirred at RT for over night. After completion of the reaction pH of the reaction mass was adjusted by using l(N) HCl to neutral. Reaction mass was extracted by EtOAc. Organics was concentrated; residue was purified by column chromatography to get 4-methyl-isophthalic acid 1- tert-butyl ester as white solid. . 1H NMR (400MHz, DMSO-d6): delta 1.54 (9H, s), 2.53(3H, s), 7.43 (IH, d, J - 8 Hz), 7.93 (IH, dd, J = 1.68 Hz, J = 7.96 Hz), 8.31 (IH, d, J = 1.44 Hz), 13.15 (IH, bs). FIA MS: (m/z 236).

Reference： [1]Patent: WO2008/28617,2008,A1 .Location in patent: Page/Page column 60-61

2
[ 167300-06-3 ]
[ 24424-99-5 ]
[ 1012342-32-3 ]

Yield	Reaction Conditions	Operation in experiment
	With dmap; In tetrahydrofuran; at 0 - 20℃;	3-Amino-4-methylbenzoic acid was diazotized by stirring a solution in tetrafluoroboric acid at O0C. NaNO2 was added slowly, stirred at same temperature for Ih. White solid was filtered. Solid was washed with cooled water followed by Et2O. the crude diazonium salt was air dried and kept in freeze.The above diazonium salt was carbonylated in MeOH solution. Argon was passed through the solution for 15 min. Pd(OAc)2 was added into the reaction mixture under argon atmosphere at RT. Carbon monoxide was passed through the solution at RT under stirring for Ih. Reaction mixture was filtered through celite bed.Organics was concentrated crude was purified by column chromatography to get 4- methyl-isophthalic acid 3-methyl ester. . 1H NMR (400MHz, DMSO-de): 6 2.58 (3H, s), 3.85 (3H, s), 7.47 (IH, d, J = 7.97 Hz), 8.01 (IH, dd, J = 1.64 Hz, J = 7.88Hz), 8.37 (IH, d, J = 1.48 Hz), 13.19 (IH, bs). FIA MS: (m/z 194).To a stirred solution of the above mono-ester in THF 4-DMAP was added slowly at00C. (BOC)2O was added slowly to the reaction mixture and stirred for over night at RT. Reaction mass was concentrated and purified by column chromatography to get 4-Methyl-isophthalic acid 1-tert-butyl ester 3-methyl ester. 1H NMR (400MHz, <n="62"/>DMSO-de): delta 1.57 (9H, s), 2.50 (3H, s), 3.85 (3H, s), 7.46 (IH, d, J = 8.04 Hz), 7.96 (lH,dd, J = 1.84 Hz, J = 7.96 Hz), 8.30 (IH, d, J = 1.8 Hz). FIA MS: (m/z 250)To a stirred solution of the above mixed methyl-(tert. -butyl) ester in DMF-H2O,NaOH was added. Reaction mixture was stirred at RT for over night. After completion of the reaction pH of the reaction mass was adjusted by using l(N) HCl to neutral. Reaction mass was extracted by EtOAc. Organics was concentrated; residue was purified by column chromatography to get 4-methyl-isophthalic acid 1- tert-butyl ester as white solid. . 1H NMR (400MHz, DMSO-d6): delta 1.54 (9H, s), 2.53(3H, s), 7.43 (IH, d, J - 8 Hz), 7.93 (IH, dd, J = 1.68 Hz, J = 7.96 Hz), 8.31 (IH, d, J = 1.44 Hz), 13.15 (IH, bs). FIA MS: (m/z 236).

Reference： [1]Patent: WO2008/28617,2008,A1 .Location in patent: Page/Page column 60-61

3
[ 167300-06-3 ]
[ 1272674-58-4 ]
[ 1346607-24-6 ]

Reference： [1]Patent: WO2011/138307,2011,A1

4
[ 167300-06-3 ]
[ 1272674-58-4 ]
[ 1346608-07-8 ]

Yield	Reaction Conditions	Operation in experiment
33.5%		To a solution of <strong>[167300-06-3]4-methyl-3-[(methyloxy)carbonyl]benzoic acid</strong> (100 mg, 0.52 mmol) in toluene (20 mL) was added triethylamine (0.14 ml_, 1.03 mmol) and diphenyl azidophosphate (0.13 mL, 0.62 mmol) were added. The reaction mixture was stirred 5 hours at 90 C. After cooling, ethyl 3-amino-5-chloro-1 -[2'-hydroxy-3'-(methyloxy)-4- biphenylyl]-1 H-pyrrole-2-carboxylate (Intermediate 8; 200 mg, 0.52 mmol) was added and the reaction was stirred 3 days at 50C. Water was added to the reaction and toluene was evaporated in vacuo. After extraction with DCM, drying on sodium sulfate and evaporation, the product was purified by chromatography on silica gel using cyclohexane/EtOAc 90/10 to 80/20 as gradient. The pure fractions were concentrated in vacuo to give the title compound ethyl 5-chloro-1-[2'-hydroxy-3'- (methyloxy)-4-biphenylyl]-3-[({4-methyl-3-[(methyloxy)carbonyl]phenyl}amino)carbonyl]amino}-1 H-pyrrole-2-carboxylate (100 mg, 0.17 mmol, 33.5 % yield) as a white solid.LCMS: (M+H)+=578, Rt= 4.03 min.

Reference： [1]Patent: WO2011/138307,2011,A1 .Location in patent: Page/Page column 59; 60

5
[ 7697-26-9 ]
[ 79-22-1 ]
[ 167300-06-3 ]

Reference： [1]Patent: US9024022,2015,B2 .Location in patent: Page/Page column 18

6
[ 167300-06-3 ]
C₁₄H₁₇BrO₄ [ No CAS ]

Reference： [1]Patent: US9024022,2015,B2

7
[ 167300-06-3 ]
C₁₄H₁₇N₃O₄ [ No CAS ]

Reference： [1]Patent: US9024022,2015,B2

8
[ 167300-06-3 ]
C₁₀H₉N₃O₄ [ No CAS ]

Reference： [1]Patent: US9024022,2015,B2

9
[ 167300-06-3 ]
[ 540-88-5 ]
[ 1012342-32-3 ]

Reference： [1]Patent: US9024022,2015,B2 .Location in patent: Page/Page column 18

10
[ 105650-34-8 ]
[ 167300-06-3 ]

Reference： [1]Patent: WO2018/89433,2018,A1

11
[ 167300-06-3 ]
[ 111373-03-6 ]
C₂₁H₂₁N₃O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
44%	With N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20℃; for 4h;	3-(Methoxycarbonyl)-4-methylbenzoic acid jlntermediate 36J (247 mg, 1.27 mmol),2-(piperazin-1-yl)benzonitrile [Amine 72] (234.97 pi, 1.4 mmol) and HATU (580.38 mg, 1.53mmol) were suspended in DMF (5 ml) then the reaction was stirred at ambient temperature for 3hours. Further HATU (100 mg, 0.26 mmol) was added and the reaction was stirred for a further 1hour. The reaction was then partitioned between 4:1 EtOAC / heptane (30 ml) and water (30 ml)then the organic layer was separated, dried over Na2SO4, filtered and concentrated in vacuo. The residue was purified via flash chromatography using gradients from heptane to EtOAc followed by EtOAc to methanol to yield the title compound as a white powder (285 mg, 44%).LCMS Method 2 - Tr = 1.12 mm (ES+) (M+Ffb) 364.1

Reference： [1]Patent: WO2018/89433,2018,A1 .Location in patent: Paragraph 00318

12
[ 675148-96-6 ]
[ 167300-06-3 ]

Yield	Reaction Conditions	Operation in experiment
85%	With Oxone; In N,N-dimethyl-formamide; at 20℃; for 18h;	Methyl 5-formyl-2-methylbenzoate jlntermediate 35J (268 mg, 1.5 mmol) was dissolved in DMF (5 ml) then Oxone (1.110 g, 1.8 mmol) was added and the reaction was stirred at ambient temperature for 18 hours. The reaction was diluted with EtOAc (10 ml) followed by aq HC1 (0.5 M, 20 ml) then the organics were separated, dried over Na2SO4, filtered and concentrated in vacuo to give the title compound as an off-white powder (247 mg, 85%).1H NIVIR (500 IVIFIz, DMSO-d6) 8.38 (d, J = 1.8 Hz, 1H), 8.01 (dd, J = 7.9, 1.9 Hz, 1H), 7.48 (d, J = 8.0 Hz, 1H), 3.86 (s, 3H), 2.59 (s, 3H).

Reference： [1]Patent: WO2018/89433,2018,A1 .Location in patent: Paragraph 00317

13
[ 167300-06-3 ]
2-{4-[3-(hydroxymethyl)-4-methylbenzoyl]piperazin-1-yl}benzonitrile [ No CAS ]

Reference： [1]Patent: WO2018/89433,2018,A1

14
[ 167300-06-3 ]
2-(4-{3-[4-(2-cyanophenyl)-2-oxopiperazine-1-carbonyl]-4-methylbenzoyl}piperazin-1-yl)benzonitrile [ No CAS ]

Reference： [1]Patent: WO2018/89433,2018,A1

15
[ 167300-06-3 ]
2-[4-(3-[4-(2-cyanophenyl)-2-oxopiperazin-1-yl]methyl}-4-methylbenzoyl)piperazin-1-yl]benzonitrile [ No CAS ]

Reference： [1]Patent: WO2018/89433,2018,A1

16
[ 167300-06-3 ]
2-{4-[3-(chloromethyl)-4-methylbenzoyl]piperazin-1-yl}benzonitrile [ No CAS ]

Reference： [1]Patent: WO2018/89433,2018,A1

17
[ 167300-06-3 ]
5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-methylbenzoic acid [ No CAS ]

Reference： [1]Patent: WO2018/89433,2018,A1

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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. 167300-06-3 ] {[proInfo.proName]}

Quality Control of [ 167300-06-3 ]

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Product Details of [ 167300-06-3 ]

Calculated chemistry of [ 167300-06-3 ]

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 167300-06-3 ]

Application In Synthesis of [ 167300-06-3 ]

[ 167300-06-3 ] Synthesis Path-Upstream 1~4

[ 167300-06-3 ] Synthesis Path-Downstream 1~17

Related Functional Groups of [ 167300-06-3 ]

Aryls

Esters

Carboxylic Acids

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[ 167300-06-3 ]