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Chemical Structure| 67853-03-6
Chemical Structure| 67853-03-6
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Product Details of [ 67853-03-6 ]

CAS No. :67853-03-6 MDL No. :MFCD06202752
Formula : C9H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :FGOQWQMPNSYDBL-UHFFFAOYSA-N
M.W : 166.17 Pubchem ID :155058
Synonyms :

Calculated chemistry of [ 67853-03-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.85
TPSA : 46.53 Ų

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) : 2.02
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 0.81
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 1.55
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.0
Solubility : 1.66 mg/ml ; 0.01 mol/l
Class : Very soluble
Log S (Ali) : -2.11
Solubility : 1.3 mg/ml ; 0.00784 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.29
Solubility : 0.842 mg/ml ; 0.00507 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 67853-03-6 ]

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

Application In Synthesis of [ 67853-03-6 ]

* 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 [ 67853-03-6 ]
  • Downstream synthetic route of [ 67853-03-6 ]

[ 67853-03-6 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 67853-03-6 ]
  • [ 1129-28-8 ]
YieldReaction ConditionsOperation in experiment
70% With phosphorus tribromide In diethyl ether for 2 h; To the solution of compound B4 (28 g, 0.168 mol) in 700 mL of Et2O was added PBr3 (17.4 mL, 0.185 mol) dropwise. The solution was stirred for 2 h, and then the reaction was poured into 500 mL of ice-water. The aqueous layer was extracted with Et2O. The combined organic layers were washed with sat. NaHCO3, water, and brine consecutively. The organic phase was dried over Na2SO4, filtered and concentrated under reduced pressure to give 34 g of compound B5 as an oil (yield: 70percent).
70% With phosphorus tribromide In diethyl ether Synthesis of Compound B5: [Show Image] To the solution of compound B4 (28 g, 0.168 mol) in 700 mL of Et2O was added PBr3 (17.4 mL, 0.185 mol) dropwise. The solution was stirred for 2 h, and then the reaction was poured into 500 mL of ice-water. The aqueous layer was extracted with Et2O. The combined organic layers were washed with sat. NaHCO3, water, and brine consecutively. The organic phase was dried over Na2SO4, filtered and concentrated under reduced pressure to give 34 g of compound B5 as an oil (yield: 70percent).
Reference: [1] Patent: WO2011/20615, 2011, A1, . Location in patent: Page/Page column 45; 47
[2] Patent: EP2289883, 2011, A1, . Location in patent: Page/Page column 18
[3] Journal of Medicinal Chemistry, 2007, vol. 50, # 7, p. 1711 - 1715
[4] Patent: EP1445249, 2004, A1, . Location in patent: Page 136
[5] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 2, p. 476 - 479
[6] Patent: WO2014/121931, 2014, A1, . Location in patent: Page/Page column 26
  • 2
  • [ 1877-71-0 ]
  • [ 67853-03-6 ]
YieldReaction ConditionsOperation in experiment
97% With borane-THF In tetrahydrofuran at 0 - 20℃; Inert atmosphere Mono-methyl isophthalate 22 (2.0 mmol) was placed in a 50 mL round bottom flask and dissolved in dry THF (10 mL) under nitrogen atmosphere. The reaction flask was placed in an ice bath to reach 0°C and 1M borane tetrahydrofuran complex solution (10.0 mmol) was added dropwise. After 15 minutes at 0°C the ice bath was removed and the reaction was stirred at room temperature overnight. After reaction completion ice was carefully added to the reaction, and the mixture extracted three times with diethyl ether. The collected organic phase was washed with brine, dried over anhydrous Na2SO4, and the solvent evaporated in vacuum to obtain 21b (yield 97percent) which needed no further purification. 1H NMR (CDCl3) δ 8.04 (s, 1H), 7.97 (d, J = 7.8 Hz, 1H), 7.58 (d, J = 7.8 Hz, 1H), 7.44 (t, J= 7.8 Hz, 1H), 4.76 (s, 2H), 3.92 (s, 3H) ppm.
87%
Stage #1: With dimethylsulfide borane complex In tetrahydrofuran at 0 - 20℃; for 4.25 h;
Stage #2: With water In tetrahydrofuran at 0℃;
EXAMPLE 25 N-((lR,2S)-2-((S)-4-(4-Chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-l- carbonyl)cyclohexyl)-3-(hydroxymethyl)benzamideStep 1: Methyl 3-(hydroxymethyl)benzoate [00163] A solution of 3-(methoxycarbonyl)benzoic acid (1.05g, 5.83 mmol) in THF (25 mL) was cooled to 0 0C, and then treated with the dropwise addition of 2.0 M borane-methylsulfide complex in THF (14.57 mL, 29.1 mmol) at a rate which did not allow the temperature to exceed 5 0C. The mixture was stirred at 0 0C for 15 minutes, and then allowed to warm to room temperature where it stirred for 4 hours. After this time, the reaction was cooled to 0 0C and then quenched with the addition of small pieces of ice, causing vigorous gas evolution. When gas evolution had ceased, the mixture was diluted with brine and extracted 3X with ethyl acetate. The combined organic phases were washed 3X with diluted bleach to remove residual methyl sulfide, 3X with saturated sodium carbonate to remove any unreacted acid, IX with water, IX with brine, dried over sodium sulfate and then concentrated in vacuo <n="104"/>to yield the methyl 3-(hydroxymethyl)benzoate (845mg, 5.09 mmol, 87 percent yield) as a colorless oil.
84% With borane-THF In tetrahydrofuran at 0 - 20℃; for 3 h; Step A. Methyl 3-(hydroxymethyl)benzoate[00222] To a solution of 3-(methoxycarbonyl)benzoic acid (0.200 g, 1.1 1 mmol) in THF (6.0 mL) at 0 °C was added borane tetrahydrofuran complex (5.55 mL, 5.55 mmol) slowly. The reaction mixture was slowly warmed to room temperature and stirred at for 3 h. After this time, the reaction mixture was diluted with EtOAc and quenched very slowly with water. The organic layer was separated, washed with water and brine, dried over anhydrous MgS04, filtered, and concentrated to afford the title compound (0.16 g, 84percent yield) as a colorless oil. LCMS, [M+H]+ = 167.0.
84%
Stage #1: With borane-THF In tetrahydrofuran at 18 - 25℃; for 24 h;
Stage #2: With methanol In tetrahydrofuran at 18 - 25℃; for 1 h;
Methyl 3-(hydroxymethyl)benzoate was prepared as follows:mono-Methylisophthalate (8 g, 44.4 mmol, 1 eq) was dissolved in tetrahydrofuran (250 ml) at room temperature. 1.0M Borane-THF solution (222 ml, 222 mmol, 5 eq) was added slowly and the solution stirred for 24 hours at RT. After this time, methanol (30 ml) was slowly added and the reaction stirred at RT for 1 hour after which it was concentrated. The residue was partitioned between ethyl acetate (50 ml) and 10percent aq ammonium hydroxide solution and the organic layer separated. The aqueous layer was washed with ethyl acetate (2.x.50 ml) and the organic layers combined, washed with 10percent aq ammonium hydroxide solution (2.x.50 ml), 2M hydrochloric acid (2.x.50 ml), water (2.x.50 ml), brine (2.x.50 ml) and dried over anhydrous sodium sulphate. The solution was concentrated to give methyl 3-(hydroxymethyl)benzoate as a colourless oil (6.2 g, 84percent).1H NMR (400.132 MHz, DMSO) δ 3.86 (s, 3H), 4.58 (d, 2H), 5.33 (t, 1H), 7.45-7.49 (m, 1H), 7.59 (d, 1H), 7.84 (d, 1H), 7.96 (s, 1H). MS: N/A
82% With dimethylsulfide borane complex In tetrahydrofuran at 7 - 20℃; for 6.75 h; Inert atmosphere In a 3-necked 500 mL round-bottomed flask equipped with a mechanical stirrer was placed dimethyl isophthalate (20.00 g, 0.103 mol, 1 eq.) dissolved in acetone (200 mL). To this mixture was added dropwise over 20 min a sln of NaOH (4.33 g, 0.108 mol, 1.05 eq.) in MeOH (40 mL). The resulting milky suspension was stirred at r.t. overnight. Then, another portion of NaOH (0.433 g, 0.011 mol, 0.1 eq.) was added into the reaction and the suspension was stirred for another 5 hours. The solvent was removed under vacuum and the white precipitate thus obtained was dissolved in water (400 mL). Concentrated HCl (15 mL) was added dropwise until pH~1. Then, the suspension was filtered; the collected precipitate was washed with water (4×100 mL) and dried under vacuum at 65°C for 24 hours to give white solid 18.25 g. The obtained monomethyl isophthalate was used directly without further purification. In a 3 necked 500 mL round-bottomed flask equipped with a magnetic stirrer and a low temperature thermometer under a nitrogen atmosphere was placed monomethyl isophthalate (5.00 g, 0.027 mol, 1 eq.) dissolved in dry THF (125 mL). Then, this solution was placed in an ice-water bath and a  solution of BH3•SMe2 (2M in THF, 70 mL, 0.14 mol, 5 eq.) was added dropwise slowly over 90 min to maintain the temperature in the solution below 7°C. After another 15 min, the cooling bath was removed and the solution was allowed to reach ambient temperature. After 5 hours, the reaction was carefully quenched (strong gas evolution) with small pieces of ice while cooling in an ice-water bath. When the gas evolution ceased, brine (50 mL) was added and the resulting mixture was extracted with diethyl ether (3×100 mL). The combined organic extracts were washed with diluted bleach (50 mL, original solution 9.6percent bleach diluted 10 times), brine (50 mL) and dried (MgSO4). The solvent was removed under vacuum to give an oil which contained a small amount of white precipitate. Diethyl ether (20 mL) was added and the solid was removed by filtration and washed with Et2O (2×10 mL). The filtrate was concentrated to yield a pale yellow oil (4.48 g). The crude oil was then purified by silica gel column chromatography (PE:EA, 4:1 to 7:3) to afford methyl 3-hydroxymethylbenzoate (2d) as colorless oil (3.77 g, 82percent). Rf = 0.17 (EtOAc:PE = 1:4); 1H NMR (300 MHz, CDCl3), δ (ppm): 8.00 (s, 1H, HAr), 7.93 (dt, J = 7.7, 1.4 Hz, 1H, HAr), 7.61 – 7.51 (m, 1H, HAr), 7.40 (t, J = 7.7 Hz, 1H, HAr), 4.71 (s, 2H, OCH2), 3.89 (s, 3H, OMe).

Reference: [1] European Journal of Medicinal Chemistry, 2015, vol. 101, p. 63 - 70
[2] Angewandte Chemie - International Edition, 2016, vol. 55, # 31, p. 9080 - 9083[3] Angew. Chem., 2016, vol. 128, # 31, p. 9226 - 9229,4
[4] Journal of Medicinal Chemistry, 2007, vol. 50, # 7, p. 1711 - 1715
[5] Patent: WO2009/15166, 2009, A1, . Location in patent: Page/Page column 102
[6] Patent: WO2012/149236, 2012, A1, . Location in patent: Page/Page column 191
[7] Patent: US2008/4302, 2008, A1, . Location in patent: Page/Page column 103
[8] Journal of Organic Chemistry, 2013, vol. 78, # 1, p. 83 - 92
[9] Organic Preparations and Procedures International, 2002, vol. 34, # 6, p. 665 - 670
[10] Carbohydrate Research, 2013, vol. 372, p. 35 - 46
[11] Organic Preparations and Procedures International, 2000, vol. 32, # 4, p. 381 - 384
[12] Journal of Medicinal Chemistry, 2009, vol. 52, # 13, p. 3969 - 3981
[13] Patent: US5521179, 1996, A,
[14] Patent: WO2011/20615, 2011, A1, . Location in patent: Page/Page column 45; 46; 47
[15] Patent: EP2289883, 2011, A1, . Location in patent: Page/Page column 18
[16] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 2, p. 476 - 479
  • 3
  • [ 1459-93-4 ]
  • [ 67853-03-6 ]
YieldReaction ConditionsOperation in experiment
63% With lithium borohydride In tetrahydrofuranHeating / reflux Isophthalic acid dimethyl ester (5.2 g, 26.7mmol) was dissolved in tetrahydrofuran (30 ml). 2M Lithiumborohydride tetrahydrofuran (13 ml, 26.7 mmol) was added therein. The reaction mixture was refluxed to give 3- hydroxymethyl-benzoic acid methyl ester (2.7 g, yield: 63percent, colorless liquid),
Reference: [1] Patent: WO2004/113281, 2004, A1, . Location in patent: Page 79
[2] Organic Preparations and Procedures International, 2000, vol. 32, # 4, p. 381 - 384
[3] Patent: WO2011/20615, 2011, A1,
[4] Patent: EP2289883, 2011, A1,
[5] Journal of Organic Chemistry, 2013, vol. 78, # 1, p. 83 - 92
[6] Carbohydrate Research, 2013, vol. 372, p. 35 - 46
  • 4
  • [ 660416-36-4 ]
  • [ 67853-03-6 ]
YieldReaction ConditionsOperation in experiment
54%
Stage #1: With triethylamine; isobutyl chloroformate In dichloromethane at 0 - 20℃; for 2 h;
Stage #2: With sodium tetrahydroborate In tetrahydrofuran; water for 1 h;
Concentrated [HC1] (30 ml) was added to a cooled [(-5°C)] suspension of dimethyl 5-amino isophthalate (20 g, 95.6 mmol) in water (75 ml), followed by portionwise addition of [NAN02] (7.5 g, 109 mmol). The reaction mixture was then stirred for 15 min. , after which [HBF4 (18] ml, 100 mmol, 48percent aqueous solution) was added. The resulting mixture was stirred at [0°C] for 30 min. and the precipitate formed was collected by filtration and washed with cold methanol (60 ml) and ether (60 ml). The residue was then decomposed by heating in an oil bath [(~110°C).] The cooled mixture was then diluted with ether, concentrated onto silica gel and purified by flash chromatography with 5percent ethyl acetate hexane as eluant giving 9.0 g (44percent) of product as a white fluffy [SOLID. LH NE (CDC13), 6] [(PPM)] : 8.57 (s, 1H), 7.95 (d, 2H), 3.97 (s, 6H). A suspension of 5-fluoro-isophthalic acid dimethyl ester (1.7 g, 8. 0 mmol) in methanol (41 ml) was treated with 1.0 N sodium hydroxide (7.2 ml, 7.2 mmol). The reaction was left stirring overnight at room temperature. After the solution was concentrated, the residue was dissolved in water and transferred to a separatory funnel. The aqueous layer was washed with dichloromethane (3 times) and then acidified with 1.0 N [HC1] to pH 2. Ethyl acetate was used to extract the precipitate, which was then washed with brine and dried over anhydrous sodium sulphate. After removal of solvent in vacuo, a total of 1.3 g (83percent) of 5-fluoro-isophthalic acid monomethyl ester was isolated as a white [SOLID. LH] NMR (DMSO), [5] (ppm): 8.31 (t, 1H), 7.96 (m, 2H), 3.91 (s, 3H). Triethylamine (2.2 ml, 16.0 mmol) and isobutyl [CHLOROFORMATE] (1.0 ml, 8. 0 mmol) were added to an ice-cooled solution [OF 5-FLUORO-ISOPHTHALIC] acid monomethyl ester (1.3 g, 6.7 mmol) in dichloromethane (20 ml) and then warmed to room temperature. After stirring for 2 h, the reaction mixture was filtered and concentrated. The residue was re-dissolved tetrahydrofuran (10 ml) and then sodium borohydride [(1.] 1 g, 29.02 mmol) in water (3ml) was added drop-wise. After 1 h, the reaction was quenched with methanol and then diluted with ethyl acetate, washed with water and brine, dried over anhydrous sodium sulfate, filtered and concentrated. Flash column chromatography on silica gel using 30percent ethyl acetate in hexanes afforded 667 mg (54percent) of 3-fluoro-5-hydroxymethyl-benzoic acid methyl ester as a colorless [OIL. 1H] NMR [(CDC13),] [8] (ppm): 7.82 (s, 1H), 7.63 (d, 1H), 7.32 (d, 1H), 4.76 (s, 2H), 3.93 (s, 3H). Ethanol (2 ml) was added to round bottom flask containing 3-fluoro-5-hydroxymethyl- benzoic acid methyl ester (667 mg, 3.6 mmol) and palladium (10 wt. percent on activated carbon, 300 mg) under argon. The flask was evacuated using a water aspirator and then filled with hydrogen from a balloon. After stirring for 2 h, the palladium on carbon was removed by filtration through celite. The filtrate was then concentrated to afford 520 mg (87percent) of 3-fluoro-5-methyl-benzoic acid methyl [ESTER. LH] NMR [(CDC13),] 8 (ppm): 7.65 (s, 1H), 7.51 (d, 1H), 7.08 (d, 1H), 3.91 (s, 3H), 2.40 (s, 3H). 0.5 N Lithium hydroxide (7.4 ml, 3.7 mmol) was added to a solution 3-fluoro-5-methyl- benzoic acid methyl ester (520 mg, 3.1 mmol) in tetrahydrofuran (7.4 ml). The reaction was stirred at [75 C] for 2 h and then the solvent was removed in vacuo. The residue was dissolved in a small amount of water and then acidified (pH about 2) by the addition of 10percent [HC1] (aq. ). Following extraction of the aqueous layer with ethyl acetate, the organic layer was then washed with water and saturated brine, dried over anhydrous sodium sulfate, filtered, and concentrated to afford 469 mg (98percent) [OF 3-FLUORO-5-METHYL-BENZOIC] acid as a white solid. 1H NMR (DMSO), d (ppm): 7.62 (s, 1H), 7.45 (d, 1H), 7.32 (d, 1H), 2.38 (s, 3H).
Reference: [1] Patent: WO2004/14881, 2004, A2, . Location in patent: Page 100-101
  • 5
  • [ 52178-50-4 ]
  • [ 67853-03-6 ]
YieldReaction ConditionsOperation in experiment
57% at 20℃; for 2 h; Step 1: 3-Hydroxymethyl-benzoic acid methyl ester Methyl 3-formylbenzoate (1.64 g, 10.0 mmol) was dissolved in acetic acid (30 mL), and zinc (3.9 g, 60 mmol) was added to this solution at it. It was then allowed to stir at rt for 2 h. The resulting solid was filtered and poured into IN HC1 (100 mL). The mixture was extracted with DCM (2x). The combined organic layers were then concentrated and the crude product was purified on silica gel to give 3-hydroxymethyl-benzoic acid methyl ester (0.94 g, 57percent).
Reference: [1] Patent: WO2015/2994, 2015, A2, . Location in patent: Paragraph 00150
[2] Organic and Biomolecular Chemistry, 2014, vol. 12, # 30, p. 5781 - 5788
[3] Tetrahedron Letters, 2015, vol. 56, # 48, p. 6772 - 6776
  • 6
  • [ 634-65-1 ]
  • [ 1877-71-0 ]
  • [ 67853-03-6 ]
Reference: [1] Patent: US4130719, 1978, A,
  • 7
  • [ 67-56-1 ]
  • [ 28286-79-5 ]
  • [ 67853-03-6 ]
Reference: [1] Patent: US2009/325956, 2009, A1, . Location in patent: Page/Page column 46
  • 8
  • [ 99-36-5 ]
  • [ 67853-03-6 ]
Reference: [1] Green Chemistry, 2013, vol. 15, # 9, p. 2408 - 2421
  • 9
  • [ 1129-28-8 ]
  • [ 67853-03-6 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 15, p. 2997 - 3001
  • 10
  • [ 121-91-5 ]
  • [ 67853-03-6 ]
Reference: [1] Patent: WO2011/20615, 2011, A1,
[2] Patent: EP2289883, 2011, A1,
  • 11
  • [ 67853-03-6 ]
  • [ 28286-79-5 ]
YieldReaction ConditionsOperation in experiment
88%
Stage #1: at 20℃; for 16 h;
Step 2: 3-(Hydroxymethyl)benzoic acid [00164] A solution of methyl 3-(hydroxymethyl)benzoate (845mg, 5.09 mmol) in methanol (15 mL) was treated with 1 M NaOH (aq) (15.300 mL, 15.30 mmol), and the reaction was stirred for about 16 hours at room temperature. At the conclusion of this period, the methanol was removed under reduced pressure, and the remaining aqueous solution was washed 3X with 10 mL of diethyl ether. The aqueous phase was acidified to pH 1 with concentrated HCl, and then extracted 3X with 20 mL of ethyl acetate. The combined organic phases were washed with brine, dried over sodium sulfate, and concentrated in vacuo to yield 3-(hydroxymethyl)benzoic acid (680mg, 4.47 mmol, 88 percent yield) as a colorless powder. MS (ESI+) = 153.10, (M+H)+.
Reference: [1] Patent: WO2009/15166, 2009, A1, . Location in patent: Page/Page column 103
  • 12
  • [ 67853-03-6 ]
  • [ 136279-23-7 ]
Reference: [1] Patent: WO2015/2994, 2015, A2,
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