[ CAS No. 175968-39-5 ] {[proInfo.proName]}

Name: 175968-39-5|2,3-Difluoro-4-hydroxybenzoic acid|98%
Brand: Ambeed
SKU: A371827
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Quality Control of [ 175968-39-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 175968-39-5 ]

CAS No. :	175968-39-5	MDL No. :	MFCD01321116
Formula :	C₇H₄F₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XIZIDHMVDRRFBT-UHFFFAOYSA-N
M.W :	174.10	Pubchem ID :	2779307
Synonyms :

Calculated chemistry of [ 175968-39-5 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.34
TPSA :	57.53 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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.61

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.85

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.35 mg/ml ; 0.00773 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.04 mg/ml ; 0.00599 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	3.09 mg/ml ; 0.0177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Safety of [ 175968-39-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 175968-39-5 ]

* 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 [ 175968-39-5 ]
Downstream synthetic route of [ 175968-39-5 ]

[ 175968-39-5 ] Synthesis Path-Upstream 1~1

1
[ 61079-72-9 ]
[ 175968-39-5 ]
[ 189283-51-0 ]

Reference： [1] Journal of Fluorine Chemistry, 2003, vol. 121, # 1, p. 97 - 99

[ 175968-39-5 ] Synthesis Path-Downstream 1~50

1
[ 61079-72-9 ]
[ 175968-39-5 ]
[ 189283-51-0 ]

Reference： [1]Journal of Fluorine Chemistry,2003,vol. 121,p. 97 - 99

2
[ 1010800-88-0 ]
[ 175968-39-5 ]

Yield	Reaction Conditions	Operation in experiment
3.87 g	With tetrabutyl ammonium fluoride In tetrahydrofuran at 25℃; for 2h;

Reference： [1]Marzi, Elena; Gorecka, Joanna; Schlosser, Manfred [Synthesis, 2004, # 10, p. 1609 - 1618]

3
[ 144292-54-6 ]
[ 175968-39-5 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

4
[ 144292-53-5 ]
[ 175968-39-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: butyllithium / -78 °C 2: H₂ / Pd/C

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

5
[ 367-11-3 ]
[ 175968-39-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: butyllithium / -78 °C 2: hydrogen peroxide 3: K₂CO₃ 4: butyllithium / -78 °C 5: H₂ / Pd/C

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

6
[ 6418-38-8 ]
[ 175968-39-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: K₂CO₃ 2: butyllithium / -78 °C 3: H₂ / Pd/C
	Multi-step reaction with 3 steps 1.1: 94 percent / imidazole / dimethylformamide / 20 h / 25 °C 2.1: BuLi; 2,2,6,6-teramethylpiperidine / tetrahydrofuran; hexane / 2 h / -75 °C 2.2: tetrahydrofuran; hexane 3.1: 3.87 g / TBAF / tetrahydrofuran / 2 h / 25 °C

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]
[2]Marzi, Elena; Gorecka, Joanna; Schlosser, Manfred [Synthesis, 2004, # 10, p. 1609 - 1618]

7
[ 121219-16-7 ]
[ 175968-39-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: hydrogen peroxide 2: K₂CO₃ 3: butyllithium / -78 °C 4: H₂ / Pd/C

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

8
[ 175968-39-5 ]
C₁₉H₂₈F₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: H₂SO₄ 2: K₂CO₃

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

9
[ 175968-39-5 ]
C₂₀H₃₀F₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: H₂SO₄ 2: K₂CO₃

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

10
[ 175968-39-5 ]
C₂₁H₃₂F₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: H₂SO₄ 2: K₂CO₃

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

11
[ 175968-39-5 ]
C₂₂H₃₄F₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: H₂SO₄ 2: K₂CO₃

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

12
[ 175968-39-5 ]
C₂₃H₃₆F₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: H₂SO₄ 2: K₂CO₃

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

13
[ 175968-39-5 ]
C₁₃H₁₄F₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: H₂SO₄ 2: K₂CO₃

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

14
[ 175968-39-5 ]
C₁₇H₂₂F₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: H₂SO₄ 2: K₂CO₃

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

15
[ 175968-39-5 ]
C₁₈H₂₄F₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: H₂SO₄ 2: K₂CO₃

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

16
[ 175968-39-5 ]
C₂₀H₃₀F₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: H₂SO₄ 2: K₂CO₃ 3: Acid hydrolysis

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

17
[ 175968-39-5 ]
[ 404579-02-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: H₂SO₄ 2: K₂CO₃ 3: Acid hydrolysis

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

18
[ 175968-39-5 ]
C₁₅H₁₈F₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: H₂SO₄ 2: K₂CO₃ 3: Acid hydrolysis

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

19
[ 175968-39-5 ]
C₁₆H₂₀F₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: H₂SO₄ 2: K₂CO₃ 3: Acid hydrolysis

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

20
[ 175968-39-5 ]
C₃₈H₄₈F₂O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: H₂SO₄ 2: K₂CO₃ 3: Acid hydrolysis 4: DCC; 4-dimethylaminopyridine

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

21
[ 175968-39-5 ]
C₃₉H₅₀F₂O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: H₂SO₄ 2: K₂CO₃ 3: Acid hydrolysis 4: DCC; 4-dimethylaminopyridine

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

22
[ 175968-39-5 ]
C₄₀H₅₂F₂O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: H₂SO₄ 2: K₂CO₃ 3: Acid hydrolysis 4: DCC; 4-dimethylaminopyridine

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

23
[ 175968-39-5 ]
C₄₁H₅₄F₂O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: H₂SO₄ 2: K₂CO₃ 3: Acid hydrolysis 4: DCC; 4-dimethylaminopyridine

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

24
[ 175968-39-5 ]
C₃₇H₅₀F₂O₆Si₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: H₂SO₄ 2: K₂CO₃ 3: Acid hydrolysis 4: DCC; 4-dimethylaminopyridine 5: Karstedt's catalyst

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

25
[ 175968-39-5 ]
C₄₁H₅₈F₂O₆Si₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: H₂SO₄ 2: K₂CO₃ 3: Acid hydrolysis 4: DCC; 4-dimethylaminopyridine 5: Karstedt's catalyst

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

26
[ 175968-39-5 ]
C₄₂H₆₀F₂O₆Si₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: H₂SO₄ 2: K₂CO₃ 3: Acid hydrolysis 4: DCC; 4-dimethylaminopyridine 5: Karstedt's catalyst

Reference： [1]Petrenko, Alexey; Goodby, John W. [Journal of Materials Chemistry, 2007, vol. 17, # 8, p. 766 - 782]

27
[ 749230-30-6 ]
[ 175968-39-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: BuLi; 2,2,6,6-teramethylpiperidine / tetrahydrofuran; hexane / 2 h / -75 °C 1.2: tetrahydrofuran; hexane 2.1: 3.87 g / TBAF / tetrahydrofuran / 2 h / 25 °C

Reference： [1]Marzi, Elena; Gorecka, Joanna; Schlosser, Manfred [Synthesis, 2004, # 10, p. 1609 - 1618]

28
[ 175968-39-5 ]
[ 74-88-4 ]
[ 544704-78-1 ]

Yield	Reaction Conditions	Operation in experiment
88%	With lithium carbonate In N,N-dimethyl-formamide	23.a Step a) Methyl 2,3-difluoro-4-methoxybenzoate Step a) Methyl 2,3-difluoro-4-methoxybenzoate Iodomethane (10.7 mL, 172.5 mmol) was added into a mixture of 2,3-difluoro-4-hydroxybenzoic acid (10.0 g, 57.5 mmol), lithium carbonate (12.7 g, 172.5 mmol) and N,N-dimethylformamide (100 mL). The mixture was stirred at 40° C. for 12 h, and then poured into water and extracted with EtOAc. The organic extracts were dried over MgSO4. Evaporation and purification by flash chromatography (hexanes/EtOAc 5/1) gave a white solid (10.2 g, 88% yield, m.p. 66-68° C.); MS m/e 203 (M+H)+.
88%	With lithium carbonate In N,N-dimethyl-formamide at 40℃; for 12h;	23.a Methyl 2,3-difluoro-4-methoxybenzoate Iodomethane (10.7 mL, 172.5 mmol) was added into a mixture of 2,3-difluoro-4-hydroxybenzoic acid (10.0 g, 57.5 mmol), lithium carbonate (12.7 g, 172.5 mmol) and N,N-dimethylformamide (100 mL). The reaction mixture was stirred at 40° C. for 12 h, and then poured into water and extracted with EtOAc. The organic extracts were dried over MgSO4. Evaporation and purification by flash chromatography (hexanes/EtOAc 5/1) gave a white solid (10.2 g, 88% yield, m.p. 66-68° C.); MS m/e 203 (M+H)+. Analysis for: CgH8F2O3 Calc'd: C, 53.47; H, 3.99 Found: C, 53.15; H, 3.83

Reference： [1]Current Patent Assignee: PFIZER INC - US2003/199562, 2003, A1
[2]Current Patent Assignee: PFIZER INC - US2006/46968, 2006, A1 Location in patent: Page/Page column 29

29
[ 67-56-1 ]
[ 175968-39-5 ]
[ 219685-84-4 ]

Yield	Reaction Conditions	Operation in experiment
	sulfuric acid;Heating / reflux;	a) 4-hydroxy-2,3-difluoro-benzoic acid methyl ester 4-hydroxy-2,3-difluoro-benzoic acid (2.0 g, 11.5 mmol) was dissolved inMeOH (20 mL) and catalytic quantity of sulfuric acid was added. The mixture was refluxed overnight, after that the solvent was evaporated under reduced pressure; the crude was dissolved in DCM and washed with saturated NaHCO3. The organic phase was dried and evaporated under reduced pressure, and the product was used without further purification. C8H6F2O
	sulfuric acid;Heating / reflux;	4-hydroxy-2,3-difluoro-benzoic acid (2.0 g, 11.5 mmol) was dissolved inMeOH (20 mL) and catalytic quantity of sulfuric acid was added. The mixture was refluxed overnight, after that the solvent was evaporated under reduced pressure; the crude was dissolved in DCM and washed with saturated NaHCO3. The organic phase was dried and evaporated under reduced pressure, and the product was used without further purification. C8H6F2O3

Reference： [1]ChemMedChem,2013,vol. 8,p. 779 - 799
[2]Patent: WO2008/87529,2008,A1 .Location in patent: Page/Page column 54
[3]Patent: WO2009/91832,2009,A1 .Location in patent: Page/Page column 53

30
biphenyl-2-yl-carbamic acid 1-(9-amino-nonyl)-piperidin-4-yl ester dihydrochloride salt [ No CAS ]
[ 175968-39-5 ]
[ 1205551-93-4 ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In dichloromethane at 20℃; for 18h;	23 Biphenyl-2-yl-carbamic acid 1-[9-(2,3-difluoro-4-hydroxy-benzoylamino)-nonyl]-piperidin-4-yl ester Example 23 Biphenyl-2-yl-carbamic acid 1-[9-(2,3-difluoro-4-hydroxy-benzoylamino)-nonyl]-piperidin-4-yl ester To a solution of biphenyl-2-yl-carbamic acid 1-(9-amino-nonyl)-piperidin-4-yl ester dihydrochloride salt (Preparation 2, 35 mg, 68.5 μmol) in dichloromethane (5 ml), was added triethylamine (28.7 μl, 206 mol), 2,3-difluoro-4-hydroxybenzoic acid (12.5 mg, 72 μmol), 1-hydroxy benzotriazole monohydrate (12.6 mg, 82.3 μmol) and (3-(dimethylamino)propyl)ethyl carbodiimide hydrochloride (15.8 mg, 82.3 μmol) and stirred at room temperature for 18 hours. The resulting clear solution was diluted with dichloromethane (5 ml) and saturated aqueous sodium hydrogen carbonate solution (5 ml) and stirred vigorously for 10 minutes. The resulting biphasic solution was separated using a phase separation cartridge and the organic layer concentrated to give a white foam. The residue was purified by HPLC method D to afford the title compound. LCMS Method D: RT 2.61 min (100% area) ES m/z 594.307 [M+H]+

Reference： [1]Current Patent Assignee: PFIZER INC - US2010/16366, 2010, A1 Location in patent: Page/Page column 25

31
biphenyl-2-yl-carbamic acid 1-(9-methylamino-nonyl)-piperidin-4-yl ester dihydrochloride salt [ No CAS ]
[ 175968-39-5 ]
[ 1205552-64-2 ]

Yield	Reaction Conditions	Operation in experiment
40%	With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In tetrahydrofuran at 20 - 60℃; for 18.25h;	64 Biphenyl-2-yl-carbamic acid 1-{9-[(2,3-difluoro-4-hydroxy-benzoyl)-methyl-amino]-nonyl}-piperidin-4-yl ester Example 64 Biphenyl-2-yl-carbamic acid 1-{9-[(2,3-difluoro-4-hydroxy-benzoyl)-methyl-amino]-nonyl}-piperidin-4-yl ester Biphenyl-2-yl-carbamic acid 1-(9-methylamino-nonyl)-piperidin-4-yl ester; dihydrochloride salt (Preparation 7, 2.5 g, 5.5 mmol) was dissolved in tetrahydrofuran (85 ml). To this solution was added 2,3-difluoro-4-hydroxy benzoic acid (1.16 g, 6.64 mmol), triethylamine (1.0 ml, 7.21 mmol), 4-dimethylaminopyridine (235 mg, 1.92 mmol) and (3-(dimethylamino)propyl)ethylcarbodimide hydrochloride (1.49 g, 7.75 mmol). The reaction mixture was stirred at room temperature for 15 minutes, then at 60° C. for 18 hours. The solvent was removed in vacuo and the residue partitioned between ethyl acetate (100 ml) and water (75 ml). The aqueous layer was further extracted with ethyl acetate (100 ml) and the combined organic layers were dried (magnesium sulphate) and concentrated in vacuo. The residue was purified using silica gel column chromatography eluding with dichloromethane:methanol:0.88 ammonia (100:0:0 to 95:5:0.5, by volume) to afford the title compound as a colourless oil, in 40% yield, 1.36 g. LCMS: ESI m/z 608 [M+H]+ 1H NMR (400 MHz, METHANOL-d4) δ=1.29-1.41 (m, 10H), 1.47-1.54 (m, 4H), 1.61-1.73 (m, 2H), 1.81-1.95 (m, 2H), 2.35-2.54 (m, 4H), 2.68-2.83 (m, 2H), 2.94-3.07 (m, 3H), 3.25-3.28 (m, 1H), 3.50-3.54 (m, 1H), 4.58-4.69 (m, 1H), 6.69-6.76 (m, 1H), 6.85-6.93 (m, 1H), 7.23-7.44 (m, 7H), 7.55 (d, 1H), 8.06 (d, 1H) ppm.

Reference： [1]Current Patent Assignee: PFIZER INC - US2010/16366, 2010, A1 Location in patent: Page/Page column 43

32
[ 1205681-42-0 ]
[ 175968-39-5 ]
[ 1205681-02-2 ]

Yield	Reaction Conditions	Operation in experiment
	With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; triethylamine In N,N-dimethyl-formamide at 20℃; for 48h;	1 Example 1Biphenyl-2-yl-carbamic acid 1-(2-{4-[2-(2,3-difluoro-4-hvdroxy-benzoylamino)-ethyl1-phenyl)-ethyl)- piperidin-4-yl ester; To a solution of biphenyl-2-yl-carbamic acid 1 -{2-[4-(2-amino-ethyl)-phenyl]-ethyl}-piperidin-4-yl ester (Preparation 5, 40.8mg, 92μmol) in dimethylformamide (1 ml), were added triethylamine (25.6μl, 184μmol), 2,3-difluoro-4-hydroxybenzoic acid (17.6mg, 101 μmol) and O-(1 H-benzotriazol-1-yl)-N,N,N',N'- tetramethyluronium hexafluoro-phosphate (41.9mg, 110μmol) and the mixture was stirred at room temperature for 24 hours. Additional triethylamine (25.6μl, 184μmol) was added and stirring continued for a further 24 hours. The mixture was purified directly using an Isolute SCX -2 cartridge, eluting with methanol followed by 1 M ammonia in methanol. The basic fractions were evaporated under reduced pressure and the residue purified by HPLC method E to afford the title compound. LCMS Method E: RT 2.75 min (100%area) ES m/z 600.26 [M+H]+

Reference： [1]Current Patent Assignee: PFIZER INC - WO2010/7561, 2010, A1 Location in patent: Page/Page column 27

33
[ 110-53-2 ]
[ 175968-39-5 ]
[ 331245-91-1 ]

Yield	Reaction Conditions	Operation in experiment
25.72 g (96%)	With NaOH; sulfuric acid; potassium carbonate In methanol; water	8 2,3-difluoro-4-(pentyloxy)benzoic acid 2,3-difluoro-4-(pentyloxy)benzoic acid 19.09 g (109.7 mmol) of 2,3-difluoro-4-hydroxybenzoic acid is refluxed in 500 mL of methanol with 2 drops of sulphuric acid for 22 h. The solvent is evaporated under vacuum. To the residue is added 16.57 g (109.7 mmol) of bromopentane, 30.30 g (219 mmol) of potassium carbonate and 200 mL of NMP. The mixture is heated to 80° C. overnight. 100 mL (100 mmol) of a 1N NaOH solution was added to the above mixture. The suspension is heated at reflux temperature for 30 min until the reaction is completed. The reaction mixture is allowed to cool at room temperature and thrown in cold water. The solution is carefully acidified with a 25% HCl solution and is stirred for 15 min. The product is filtrated off, washed with water and dried overnight at room temperature under vacuum to give 25.72 g (96%) of compound 8 as a white solid.

Reference： [1]Current Patent Assignee: BASF SE - US2012/316317, 2012, A1

34
[ 175968-39-5 ]
[ 1472068-03-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: hydrogenchloride / water / 24 h / Reflux 2: lithium aluminium tetrahydride / tetrahydrofuran / 0.75 h / 20 °C 3: thionyl chloride / 2 h 4: potassium carbonate / N,N-dimethyl-formamide / 72 h

Reference： [1]Woo, L. W. Lawrence; Wood, Paul M.; Bubert, Christian; Thomas, Mark P.; Purohit, Atul; Potter, Barry V. L. [ChemMedChem, 2013, vol. 8, # 5, p. 779 - 799]

35
[ 175968-39-5 ]
4-[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}-2,3-difluorophenyl sulfamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: hydrogenchloride / water / 24 h / Reflux 2: lithium aluminium tetrahydride / tetrahydrofuran / 0.75 h / 20 °C 3: thionyl chloride / 2 h 4: potassium carbonate / N,N-dimethyl-formamide / 72 h 5: sulphamoyl chloride / N,N-dimethyl acetamide / 0 - 20 °C

Reference： [1]Woo, L. W. Lawrence; Wood, Paul M.; Bubert, Christian; Thomas, Mark P.; Purohit, Atul; Potter, Barry V. L. [ChemMedChem, 2013, vol. 8, # 5, p. 779 - 799]

36
[ 175968-39-5 ]
C₇H₅ClF₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: hydrogenchloride / water / 24 h / Reflux 2: lithium aluminium tetrahydride / tetrahydrofuran / 0.75 h / 20 °C 3: thionyl chloride / 2 h

Reference： [1]Woo, L. W. Lawrence; Wood, Paul M.; Bubert, Christian; Thomas, Mark P.; Purohit, Atul; Potter, Barry V. L. [ChemMedChem, 2013, vol. 8, # 5, p. 779 - 799]

37
[ 175968-39-5 ]
[ 1472068-00-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: hydrogenchloride / water / 24 h / Reflux 2: lithium aluminium tetrahydride / tetrahydrofuran / 0.75 h / 20 °C

Reference： [1]Woo, L. W. Lawrence; Wood, Paul M.; Bubert, Christian; Thomas, Mark P.; Purohit, Atul; Potter, Barry V. L. [ChemMedChem, 2013, vol. 8, # 5, p. 779 - 799]

38
[ 7051-34-5 ]
[ 175968-39-5 ]
[ 1431533-17-3 ]

Yield	Reaction Conditions	Operation in experiment
4.78 g	Stage #1: 2,3-difluoro-4-hydroxybenzoic acid With sulfuric acid In methanol for 24h; Reflux; Stage #2: cyclopropylcarbinyl bromide With water; sodium hydroxide In N,N-dimethyl-formamide at 70℃; for 1h; Stage #3: In tetrahydrofuran; methanol at 60℃; for 0.666667h;	38.A A)4-(cyclopropylmethoxy)-2,3-difluorobenzoic Acid A) 4-(cyclopropylmethoxy)-2,3-difluorobenzoic Acid To a solution of 2,3-difluoro-4-hydroxybenzoic acid (10.0 g) in methanol (150 mL) was added sulfuric acid (5.63 g), and the mixture was heated under reflux for 1 day. To the reaction mixture was added saturated brine, and the mixture was extracted with ethyl acetate. The obtained organic layer was dried over anhydrous magnesium sulfate, and the solvent was evaporated under reduced pressure. To a solution of the obtained residue in DMF (100 mL) were added potassium carbonate (15.9 g) and (bromomethyl)cyclopropane (8.36 mL), and the mixture was stirred with heating at 70° C. for 1 hr. The reaction mixture was allowed to cool to room temperature, diluted with ethyl acetate, and washed with saturated brine. The obtained organic layer was subjected to silica gel column chromatography (NH, ethyl acetate), and the solvent was evaporated. To a solution of the obtained residue in a mixed solvent of THF (100 mL) and methanol (100 mL) was added 2 M aqueous sodium hydroxide solution (57 mL), and the mixture was stirred with heating at 60° C. for 40 min. The reaction mixture was allowed to cool to room temperature, and neutralized with 6 M hydrochloric acid, and the mixture was extracted with ethyl acetate. The obtained organic layer was washed with saturated brine, and dried over anhydrous magnesium sulfate, and the solvent was evaporated under reduced pressure. The obtained solid was washed with ethyl acetate to give the title compound (4.78 g). 1H NMR (300 MHz, CDCl3) δ 0.29-0.50 (2H, m), 0.61-0.80 (2H, m), 1.16-1.47 (1H, m), 3.98 (2H, d, J=7.2 Hz), 6.63-6.85 (1H, m), 7.64-7.83 (1H, m).

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - US2014/243310, 2014, A1 Location in patent: Paragraph 1114; 1115

39
[ 175968-39-5 ]
[ 1431533-18-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: sulfuric acid / methanol / 24 h / Reflux 1.2: 1 h / 70 °C 1.3: 0.67 h / 60 °C 2.1: oxalyl dichloride; N,N-dimethyl-formamide / N,N-dimethyl-formamide; tetrahydrofuran / 0.5 h / 20 °C / Reflux

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - US2014/243310, 2014, A1

40
[ 175968-39-5 ]
[ 1431533-19-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: sulfuric acid / methanol / 24 h / Reflux 1.2: 1 h / 70 °C 1.3: 0.67 h / 60 °C 2.1: oxalyl dichloride; N,N-dimethyl-formamide / N,N-dimethyl-formamide; tetrahydrofuran / 0.5 h / 20 °C / Reflux 3.1: hydrogen; palladium 10% on activated carbon / tetrahydrofuran; acetonitrile; water / 0.5 h / 20 °C 3.2: 2.25 h / 0 - 80 °C

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - US2014/243310, 2014, A1

41
[ 175968-39-5 ]
[ 1431533-21-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: sulfuric acid / methanol / 24 h / Reflux 1.2: 1 h / 70 °C 1.3: 0.67 h / 60 °C 2.1: oxalyl dichloride; N,N-dimethyl-formamide / N,N-dimethyl-formamide; tetrahydrofuran / 0.5 h / 20 °C / Reflux 3.1: hydrogen; palladium 10% on activated carbon / tetrahydrofuran; acetonitrile; water / 0.5 h / 20 °C 3.2: 2.25 h / 0 - 80 °C 4.1: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 0.5 h / 0 - 20 °C

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - US2014/243310, 2014, A1

42
[ 175968-39-5 ]
[ 1431531-31-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: sulfuric acid / methanol / 24 h / Reflux 1.2: 1 h / 70 °C 1.3: 0.67 h / 60 °C 2.1: oxalyl dichloride; N,N-dimethyl-formamide / N,N-dimethyl-formamide; tetrahydrofuran / 0.5 h / 20 °C / Reflux 3.1: hydrogen; palladium 10% on activated carbon / tetrahydrofuran; acetonitrile; water / 0.5 h / 20 °C 3.2: 2.25 h / 0 - 80 °C 4.1: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 0.5 h / 0 - 20 °C 5.1: hydrogenchloride / ethyl acetate / 0.17 h / 20 °C 5.2: 0.25 h / 20 °C

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - US2014/243310, 2014, A1

43
[ 175968-39-5 ]
3-hydroxyphenyl-2,3-difluoro-4-hydroxybenzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: caesium carbonate / N,N-dimethyl-formamide / 24 h / 20 °C / Cooling with ice 2.1: thionyl chloride / dichloromethane / 5 h / Reflux 2.2: 48 h / 20 °C 3.1: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 12 h / 60 °C

Reference： [1]Current Patent Assignee: DONGJIN SEMICHEM CO.,LTD.; KUMOH NATIONAL INSTITUTE OF TECHNOLOGY INDUSTRY - KR2015/105610, 2015, A

44
[ 175968-39-5 ]
3-(3-hydroxypropoxy)phenyl-2,3-difluoro-4-(3-hydroxypropoxy)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: caesium carbonate / N,N-dimethyl-formamide / 24 h / 20 °C / Cooling with ice 2.1: thionyl chloride / dichloromethane / 5 h / Reflux 2.2: 48 h / 20 °C 3.1: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 12 h / 60 °C 4.1: potassium hydroxide; potassium iodide / ethanol; water / 20 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: DONGJIN SEMICHEM CO.,LTD.; KUMOH NATIONAL INSTITUTE OF TECHNOLOGY INDUSTRY - KR2015/105610, 2015, A

45
[ 175968-39-5 ]
3-(3-(acryloyloxy)propoxy)phenyl-4-(3-(acryloyloxy)propoxy)-2,3-difluorobenzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: caesium carbonate / N,N-dimethyl-formamide / 24 h / 20 °C / Cooling with ice 2.1: thionyl chloride / dichloromethane / 5 h / Reflux 2.2: 48 h / 20 °C 3.1: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 12 h / 60 °C 4.1: potassium hydroxide; potassium iodide / ethanol; water / 20 °C / Inert atmosphere 5.1: triethylamine / dichloromethane / 6 h / 20 °C / Inert atmosphere; Cooling with ice

Reference： [1]Current Patent Assignee: DONGJIN SEMICHEM CO.,LTD.; KUMOH NATIONAL INSTITUTE OF TECHNOLOGY INDUSTRY - KR2015/105610, 2015, A

46
[ 100-39-0 ]
[ 175968-39-5 ]
[ 144292-54-6 ]

Yield	Reaction Conditions	Operation in experiment
74.6%	With caesium carbonate In N,N-dimethyl-formamide at 20℃; for 24h; Cooling with ice;	int-1-1-b An intermediate compound 1-1-b (4-(benzyloxy ) -2, 3-difluorobenzoic acid ) synthesis of Cesium carbonate excess of the catalyst base (56.14g, 172.3mmol) and methyl 2, 3-difluoro-4-hydroxybenzoic acid (15g, 86.2mmol) for N, paste has better mouth feeling and agitating N-dimethylformamide was dissolved. Then the first bath freezing (ice bath) using benzyl bromide (10.3 ml, 86.2mmol) a blended 24 houses an mix solution which is then reacted time at room temperature. Excess distilled water of agent is placed a request of the reaction, until is pH2 to the precipitation the dripped into HCl. To filter out precipitate a solid product in the form of a powder (yield: 74.6%)of title compound are obtained.

Reference： [1]Current Patent Assignee: DONGJIN SEMICHEM CO.,LTD.; KUMOH NATIONAL INSTITUTE OF TECHNOLOGY INDUSTRY - KR2015/105610, 2015, A Location in patent: Paragraph 0097-0099

47
[ 100-39-0 ]
[ 175968-39-5 ]
3-(benzyloxy)phenyl-4-(benzyloxy)-2,3-difluorobenzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: caesium carbonate / N,N-dimethyl-formamide / 24 h / 20 °C / Cooling with ice 2.1: thionyl chloride / dichloromethane / 5 h / Reflux 2.2: 48 h / 20 °C

Reference： [1]Current Patent Assignee: DONGJIN SEMICHEM CO.,LTD.; KUMOH NATIONAL INSTITUTE OF TECHNOLOGY INDUSTRY - KR2015/105610, 2015, A

48
[ 175968-39-5 ]
2,3-difluoro-N-(2-((2-oxo-2-(((S)-1-phenylethyl)amino)ethyl)thio)benzo[d] thiazol-6-yl)-4-(pentan-2-yloxy)benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: potassium hydroxide / ethanol / Reflux 2: thionyl chloride / Reflux 3: potassium carbonate / dichloromethane / 20 °C

Reference： [1]Gao, Dingding; Jin, Nan; Fu, Yixian; Zhu, Yueyue; Wang, Yujie; Wang, Ting; Chen, Yuehong; Zhang, Mingming; Xiao, Qiang; Huang, Min; Li, Yingxia [European Journal of Medicinal Chemistry, 2021, vol. 216]

49
[ 175968-39-5 ]
2,3-difluoro-4-(pentan-2-yloxy)benzoyl chloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: potassium hydroxide / ethanol / Reflux 2: thionyl chloride / Reflux

50
[ 107-81-3 ]
[ 175968-39-5 ]
C₁₂H₁₄F₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide In ethanol Reflux;

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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 175968-39-5 ] {[proInfo.proName]}

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[ 175968-39-5 ] Synthesis Path-Upstream 1~1

[ 175968-39-5 ] Synthesis Path-Downstream 1~50

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Fluorinated Building Blocks

Aryls

Carboxylic Acids

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