[ CAS No. 560-09-8 ] {[proInfo.proName]}

Name: 560-09-8|(1S,3R)-1,2,2-Trimethylcyclopentane-1,3-dicarboxylic acid|98%
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2D 3D

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Quality Control of [ 560-09-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 560-09-8 ]

Product Details of [ 560-09-8 ]

CAS No. :	560-09-8	MDL No. :	MFCD00064937
Formula :	C₁₀H₁₆O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LSPHULWDVZXLIL-QUBYGPBYSA-N
M.W :	200.23	Pubchem ID :	219463
Synonyms :	(-)-Camphoric acid

Calculated chemistry of [ 560-09-8 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.09
TPSA :	74.6 Å²

Pharmacokinetics

GI absorption :	High
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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	3.27 mg/ml ; 0.0163 mol/l
Class :	Very soluble
Log S (Ali) :	-2.5
Solubility :	0.636 mg/ml ; 0.00318 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	23.6 mg/ml ; 0.118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

Safety of [ 560-09-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 560-09-8 ]

* 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 [ 560-09-8 ]
Downstream synthetic route of [ 560-09-8 ]

[ 560-09-8 ] Synthesis Path-Upstream 1~6

1
[ 2767-84-2 ]
[ 560-09-8 ]

Reference： [1] Synthetic Communications, 1993, vol. 23, # 8, p. 1183 - 1187

2
[ 64474-54-0 ]
[ 560-09-8 ]
[ 2767-84-2 ]

Reference： [1] Chemistry of Natural Compounds, 2007, vol. 43, # 1, p. 59 - 62

3
[ 464-45-9 ]
[ 560-09-8 ]

Reference： [1] Acta Societatis Scientiarum Fennicae, vol. 21, # 5, p. 151
[2] Acta Societatis Scientiarum Fennicae, vol. 21, # 5, p. 49,151

4
[ 560-05-4 ]
[ 560-09-8 ]

Reference： [1] Chemische Berichte, 1909, vol. 42, p. 488

5
[ 7647-01-0 ]
[ 595-32-4 ]
[ 64-19-7 ]
[ 560-09-8 ]

Reference： [1] Acta Soc. Sc. Fenn., vol. 21, # 5, p. 166

6
[ 464-48-2 ]
[ 7697-37-2 ]
[ 560-09-8 ]

Reference： [1] Jahresbericht ueber die Fortschritte der Chemie und Verwandter Theile Anderer Wissenschaften, 1863, p. 555

[ 560-09-8 ] Synthesis Path-Downstream 1~22

1
[ 560-09-8 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
85%	With potassium carbonate; p-toluenesulfonyl chloride In ethyl acetate at 20℃; for 0.583333h;
85%	With thionyl chloride; sodium carbonate In 1,4-dioxane; dichloromethane for 3.5h; Heating;
78%	With 2-acetoxypropene; Montmorillonite KSF for 0.0333333h; Irradiation;

	With acetyl chloride
	With trifluoroacetic anhydride In dichloromethane at 15℃; for 19h;	1 Step 1: (1S, 5R) -1, 8, 8-trimethyl-3-oxabicyclo [3.2.1] octane-2, 4-dione (1S, 3R) -1, 2, 2-trimethylcyclopentane-1, 3-dicarboxylic acid (1 g, 4.99 mmol) in DCM (50 mL) was added 2, 2, 2-trifluoroacetic anhydride (3.15 g, 14.98 mmol) . Then the mixture was stirred at 15 for 19 hours. The mixture was concentrated to give the crude title compound.

Reference： [1]Kazemi, Foad; Sharghi, Hashem; Nasseri, Mohammad Ali [Synthesis, 2004, # 2, p. 205 - 207]
[2]Kazemi; Kiasat; Mombaini [Synthetic Communications, 2007, vol. 37, # 18, p. 3219 - 3223]
[3]Villemin; Labiad; Loupy [Synthetic Communications, 1993, vol. 23, # 4, p. 419 - 424]
[4]Aschan [vol. 21, # 5, p. 142,152, 187][Chemisches Zentralblatt, 1895, vol. 66, # II, p. 971]
[5]Current Patent Assignee: MERCK & CO INC - WO2016/106623, 2016, A1 Location in patent: Page/Page column 131

2
[ 560-09-8 ]
[ 79-03-8 ]
[ 1821799-27-2 ]

Yield	Reaction Conditions	Operation in experiment
34%	With aluminium trichloride In nitromethane at 80℃; for 3h;

Reference： [1]Matoba, Katsuhide; Tachi, Masashi; Itooka, Toshiyuki; Yamazaki, Takao [Chemical and pharmaceutical bulletin, 1986, vol. 34, # 5, p. 2007 - 2012]

3
[ 560-09-8 ]
[ 75-36-5 ]
[ 1931930-81-2 ]

Yield	Reaction Conditions	Operation in experiment
85.7%	With aluminium trichloride In nitromethane at 80℃; for 3h;

Reference： [1]Matoba, Katsuhide; Tachi, Masashi; Itooka, Toshiyuki; Yamazaki, Takao [Chemical and pharmaceutical bulletin, 1986, vol. 34, # 5, p. 2007 - 2012]

4
[ 560-09-8 ]
[ 141-75-3 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
63.8%	With aluminium trichloride In nitromethane at 80℃; for 3h;

Reference： [1]Matoba, Katsuhide; Tachi, Masashi; Itooka, Toshiyuki; Yamazaki, Takao [Chemical and pharmaceutical bulletin, 1986, vol. 34, # 5, p. 2007 - 2012]

5
[ 560-09-8 ]
[ 462628-19-9 ]

Yield	Reaction Conditions	Operation in experiment
95%	With lithium aluminium tetrahydride In tetrahydrofuran; diethyl ether at 20℃; for 5h;
95%	Stage #1: (1S,3R)-(-)-camphoric acid With lithium aluminium tetrahydride In tetrahydrofuran; diethyl ether at 20℃; for 5h; Heating / reflux; Stage #2: With water; sodium sulfate In tetrahydrofuran; diethyl ether for 0.5h;	I.a; 1 To a solution of (1S,3R)-camphoric acid (1) (3.0 g, 14.8 mmol) in dryTHF (40 ml_) and dry Et2O (30 ml_) was added LiALH4 (2.0 g, 52.6 mmol) and the reaction mixture was refluxed for 5 hours. The reaction was then quenched by the addition of Na2SO4-IOH2O (8.5 g) and the mixture stirred for0.5 hour. H2O (100 mL) was added and the aqueous layer extracted withCH2CI2 (3 x 50 mL). The combined organic layers were dried over anhydrousMgSO4 and the solvents concentrated in vacuo to a residue which was purified over silica (n-hexane/EtOAc, 6:4) to afford 2.39 g (95% yield) of the desired intermediate (2) as crystals which were characterized as follows:- Rf (ϖ-hexane/ethyl acetate, 1 :1 ) 0.30;- optical rotation [α]Drt -56.6 (c = 1 , CHCI3);- infrared (IR) spectrum (KBr film): absorption bands at 3269, 2964, 1369, 1092 and 1023 cm"1;- proton nuclear magnetic resonance (hereinafter referred as 1H NMR) (500 MHz, CDCI3): chemical shifts at 3.73 (1 H, dd, J = 9.2, 5.6 Hz), 3.58 (1 H, d, J = 10.7 Hz), 3.51 (1 H, dd, J = 9.2, 9.1 Hz), 3.46 (1 H, d, J = 10.7 Hz), 2.08 (1 H, m), 1.95 (1 H, m), 1.59 (1 H, m), 1.21 (2 H, br m), 1.01 (6 H, s) and 0.79 (3 H, s) ppm;- mass spectrum MS m/z (%) 154 (M+ - H2O, 3), 139 (57), 123 (8), 109 (26), 81 (100) and 69 (88).

Reference： [1]Wu, Yusheng; Sabbe, Katrien; De Clercq, Pierre; Vandewalle, Maurits; Bouillon, Roger; Verstuyf, Annemieke [Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 12, p. 1629 - 1632]
[2]Current Patent Assignee: GHENT UNIVERSITY; KATHOLIEKE UNIVERSITEIT LEUVEN - WO2006/39763, 2006, A1 Location in patent: Page/Page column 12; 20

6
[ 560-09-8 ]
[ 146502-77-4 ]

Yield	Reaction Conditions	Operation in experiment
51%	With sodium azide; sulfuric acid In chloroform at 50℃; for 18h;

Reference： [1]Jaramillo, David; Buck, Damian P.; Collins, J. Grant; Fenton, Ronald R.; Stootman, Frank H.; Wheate, Nial J.; Aldrich-Wright, Janice R. [European Journal of Inorganic Chemistry, 2006, vol. 4, p. 839 - 849]

7
[ 560-09-8 ]
[ 88150-42-9 ]
C₁₀H₁₆O₄*2C₂₀H₂₅ClN₂O₅ [ No CAS ]
(1S,3R)-camphoric acid salt of S-amlodipine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In isopropyl alcohol; at 20℃; for 21h;Heating / reflux;	3.0 g of racemic amlodipine and 1.11 g of (lS,3R)-camphoric acid were added to 30 mL of isopropanol and heated to be dissolved, followed by slowly cooling down the resultant solution to room temperature. The solution was allowed to stand undisturbed at room temperature for 21 hours to precipitate crystals. The precipitated crystals were extracted, collected, and dried under reduced pressure, to yield 0.81 g of (lS,3R)-camphoric acid salt of S-amlodipine. [45] Optical purity: S-amlodipine/R-amlodipine = 1.5/98.5

Reference： [1]Patent: WO2008/26838,2008,A1 .Location in patent: Page/Page column 6

8
[ 560-09-8 ]
[ 462628-28-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 11 steps 1: 95 percent / LiAlH₄ / tetrahydrofuran; diethyl ether / 5 h / 20 °C 2: 86 percent / imidazole / dimethylformamide / 5 h / 0 - 20 °C 3: 97 percent / (COCl)2; DMSO; Et₃N / CH₂Cl₂ / -78 - 0 °C 4: 98 percent / NaH / tetrahydrofuran / 2 h / 0 °C 5: 95 percent / H₂ / 10 percent Pd/C / hexane; ethyl acetate / 15 h / 20 °C / 3040 Torr 6: DIBALH / CH₂Cl₂ / 3 h / -78 °C 7: (COCl)2; DMSO; Et₃N / CH₂Cl₂ / 4 h / -78 - 0 °C 8: 90 percent / t-BuOK / tetrahydrofuran / 15 h / -78 - 0 °C 9: LDA / tetrahydrofuran / 3 h / -40 - 10 °C 10: TBAF / tetrahydrofuran / 4 h / 20 °C 11: (COCl)2; DMSO; Et₃N / CH₂Cl₂ / 4 h / -78 - 0 °C

9
[ 560-09-8 ]
[ 1220511-24-9 ]
[ CAS Unavailable ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
76%	Stage #1: C₂₅H₂₆FN₃O₉S₂; methylamine In 2-methyltetrahydrofuran; methanol; ethanol at -15 - 14℃; for 23h; Industry scale; Stage #2: (1S,3R)-(-)-camphoric acid In methanol; dichloromethane at 18 - 21℃; for 4h;	11.15 Step 15: Mesylate DisplacementThe solution of mesylate from the preceding step (-1 :1 dr, 3.45 kg, 5.79 mol) was concentrated in a 75 L RB flask with 35 L of 2-methyltetrahydrofuran to 6.9 L volume. MeOH (24 L) was added (13:1 molar ratio of MeOHTMeTHF by H-NMR). The resulting slurry was cooled to -150C. A 33% solution OfMeNH2 in EtOH (7.2 L, 57.9 mol) was added below -15°C over 1 hour. The slurry was stirred at -10 to -8°C for 7 hours, then to +14°C for 15 hours. The resulting clear solution was concentrated with 17.2 L of MeOH to ~10 L volume, cooled in ice- water bath and treated with 3.5 L water and 6.9 L MTBE. IM aqueous H3PO4 (23.2 L) was added below +22°C. The mixture was transferred into a 100 L cylindrical vessel and combined with 24 L of MTBE and 4 L of water. The layers were separated and the aqueous phase was re- extracted with 31 L of MTBE. The aqueous phase was combined with 31 L of dichloromethane and neutralized with 4.3 L of 5M aqueous KOH to pH 5-6 (2.04 kg assay or 90% yield of free base in the dichloromethane layer, 98:2 dr). The dichloromethane phase was concentrated in a 75 L flask with 20 L of MeOH to -13.5 L volume. The resulting fine slurry was filtered to remove 125 g of racemic product and the cake was washed with 2.3 L of MeOH. The filtrate was transferred back into the 75 L flask using 2.3 L of MeOH. A solution of 0.638 kg of (-)- camphoric acid (3.19 mol) in 3.4 L of MeOH was added at 18 to 21 °C over 1 hour and the mixture was seeded. Additional 1.1 L of MeOH was added, stirring was continued at +2O0C for 3 hours. The suspension was filtered and the cake was washed with 2x7.0 L of 1 : 1 MeOH/water and dried under nitrogen to provide 2.16 kg of the product (76% yield) as an off-white powder, a 2:1 salt according to HNMR, 99.6:0.4 dr by HPLC, >99.8% ee by chiral HPLC after derivatization as the API.IH-NMR (CDC13, 400 MHz): 7.88 (br t, J = 5.2 Hz, IH), 7.12-7.21 (m, 2H)5 7.02 (t, J = 9.2 Hz, IH), 5.22-5.31 (m, IH), 4.63 (dd, J - 14.8, 6.6 Hz, IH)5 4.51 (dd> J - 14.8, 5.9 Hz5 IH)5 4.13- 4.22 (m, 2H), 3.84 (dd, J - 3.4, 1.2 Hz, IH), 3.63-3.73 (m, 2H), 2.87 (t, J - 9.2 Hz, 0.5H), 2.52- 2.63 (m, 0.5H), 2.38 (s, 3H), 2.30 (s, 3H), 2.14-2.26 (m, 0.5H), 1.82-1.92 (m, 0.5H), 1.69 (d, J = 7.2 Hz, 3H), 1.52-1.60 (m, 0.5H), 1.34 (s, 1.5H)5 1.38 (s, 1.5H), 0.94 (s, 1.5H).

Reference： [1]Current Patent Assignee: MERCK & CO INC - WO2010/42391, 2010, A2 Location in patent: Page/Page column 93-94

10
[ 560-09-8 ]
[ 15484-08-9 ]

Yield	Reaction Conditions	Operation in experiment
	With phosphorus pentachloride In hexane for 24h; Reflux;	186 Example 186; methyl ( 1 R.3 SV 3 -( ( IY5ZV4-butyl-2-tert-butylisothiazol-5 (2HV ylidenei amino I carbonvO-2,2,3-trimethylcvclopentanecarboxylate; A mixture of (-)-camphoric acid (Aldrich, 2.0O g, 10.0 mmol) and phosphorus pentachloride (Aldrich, 4.16 g, 20.0 mmol) in hexane (75 mL) was heated to reflux and stirred for 24 hours. After cooling to ambient temperature, the reaction mixture was concentrated by rotary evaporator to give a pale yellow oil. The crude bis acid chloride (474 mg, 2.00 mmol) was added to a mixture of the product from Example 92B (425 mg, 2.00 mmol) and triethylamine (1.01 g, 10.0 mmol) in anhydrous tetrahydrofuran (12 mL). The mixture was stirred for 2 hours. Anhydrous methanol (10 mL) was added and the resulting mixture was stirred overnight. The mixture was concentrated by rotary evaporator to give a brown oil. Flash chromatography (silica gel, 5-25% ethyl acetate in hexanes) afforded 212 mg (26%) of the title compound. 1H NMR (DMSO-J6) δ 0.50 (s, 3H), 0.90 (t, J = 7.5 Hz, 3H), 1.21 (s, 3H), 1.24-1.36 (m, 2H), 1.30 (s, 3H), 1.42-1.50 (m, IH), 1.57 (s, 9H), 1.57-1.67 (m, 2H), 1.78-1.86 (m, IH), 1.98-2.11 (m, IH), 2.62-2.67 (m, 2H), 2.70-2.81 (m, IH), 2.85- 2.92 (m, IH), 3.60 (s, 3H), 8.51 (s, IH). MS (ESI+) m/z 409 (M+H)+. Anal, calcd. for C22H36N2O3S: C, 64.67; H, 8.88; N, 6.86. Found: C, 64.63; H, 8.82; N, 6.71.

Reference： [1]Current Patent Assignee: ABBOTT LABORATORIES INC - WO2010/54024, 2010, A2 Location in patent: Page/Page column 151

11
[ CAS Unavailable ]
[ 1199574-21-4 ]
[ 560-09-8 ]
[ 7732-18-5 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	With NaOH In water High Pressure; mixt. of 3,5-di(imidazol-1-yl)benzoic acid (0.1 mmol), L-camphoric acid (0.1 mmol), Cd(NO3)2*4H2O (0.2 mmol) and NaOH (0.3 mmol) in H2O (10 ml) heated in autoclave (180°C, 3 d); cooled to room temp.; filtered; washed by H2O and EtOH;

Reference： [1]Su, Zhi; Lv, Gao-Chao; Fan, Jian; Liu, Guang-Xiang; Sun, Wei-Yin [Inorganic Chemistry Communications, 2012, vol. 15, p. 317 - 320]

12
[ 560-09-8 ]
[ 62062-65-1 ]
[ 1392206-58-4 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: alanine isopropyl ester hydrochloride; (((R)-1-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphonyl chloride With chloro-trimethyl-silane In dichloromethane at 20℃; for 1h; Stage #2: With triethylamine In dichloromethane at -25 - 3℃; for 5h; Stage #3: (1S,3R)-(-)-camphoric acid In ethyl acetate at 60℃;	5; 10 Purification of tenofovir alafenamide Cyclohexane (1000 ml) and monophenyl PMPA hydrate (100 g) were mixed a clean flask and the temperature of the reaction mass was raised to reflux. The reaction mass was maintained at reflux temperature under atmospheric pressure, distilling out cyclohexane, until an azeotrope was formed. The mixture was then cooled to room temperature. A mixture of toluene (600 ml), acetonitrile (150 ml), dimethyl form amide (1 ml), and thionylchloride (42.16 g) was added and the reaction stirred for 15 minutes. The reaction mass temperature was then raised to 70 ± 3 °C. The reaction mass was maintained at 70 ± 3 °C for 26 hours and monitored for reaction completion by HPLC. Toluene and acetonitrile were distilled out under vacuum, keeping the temperature below 70 °C, and the reaction mixture was then cooled to room temperature. Methylene dichloride (1000 ml) and trimethylsilyl chloride (9.12 g) were then added. In a second flask, methylene dichloride (1000 ml) and L-alanine isopropyl ester hydrochloride (131.8 g) were mixed at room temperature. Trimethylsilyl chloride (9.12 g) was then added and the reaction conditions maintained for 60 minutes before cooling to 3 ± 2 °C. Triethylamine (106.2 g) was then added and reaction conditions maintained for 60 minutes before again cooling to -25 ± 30C. The mixture in the first reaction flask was then added to the mixture in the second reaction flask slowly at -25 ± 3 °C for 180 minutes, then stirring for 120 minutes before raising the mixture to room temperature. Water was then added and the aqueous and organic layers were separated. The organic layer was washed with a sodium dihydrogen orthophosphate solution (10%) and layers were again separated. The organic layer was then washed with potassium bicarbonate solution (10%) and layers were separated. The organic layer was then washed with sodium chloride solution (10%) and separated again. The organic layer was then dried with sodium sulphate for up to 60 minutes. The solution was then filtered to remove the sodium the sodium sulphate and the solution was washed with methylene dichloride (50 ml). The organic layer was then concentrated under vacuum to get a thick residue. A mixture of acetonitrile (150 ml) and toluene (150 ml) was then added at 45 °C and the temperature was raised 60 ± 5 °C, where it was maintained for 30 minutes. The temperature of the reaction mass was then slowly cooled to room temperature. The product was filtered, washed with mixture of acetonitrile (25 ml) and toluene (25 ml) and dried to get tenofovir alafenamide freebase. This tenofovir alafenamide freebase had a purity of 97.70% and an unwanted diastereomeric impurity of 1.50%. Formula-TV (2 g), (is, 3R)-(-)-camphoric acid (0.75 g), and ethyl acetate (12 ml) were combined in a flask and heated to a temperature of 60°C and stirred. The reaction mass was slowly cooled to room temperature. The reaction mass was filtered, washed withethyl acetate, and dried to get the (15, 3R)-(-)-camphoric acid salt of tenofovir alafenamide with a purity of 98.94% and an unwanted diastereomeric impurity of 0.08%.

Reference： [1]Current Patent Assignee: VIATRIS INC - WO2015/107451, 2015, A3 Location in patent: Page/Page column 8; 9; 11

13
[ 560-09-8 ]
[ 74-88-4 ]
[ 1400746-08-8 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate In N,N-dimethyl-formamide at 13℃; for 3h;	1 Step 1: (1S, 3R) -dimethyl 1, 2, 2-trimethylcyclopentane-1, 3-dicarboxylate To a suspension of (1S, 3R) -1, 2, 2-trimethylcyclopentane-1, 3-dicarboxylic acid (4.87g, 24.32 mmol) and K2CO3(10.08 g, 73.0 mmol) in DMF (50 mL) was stirred at 13 and iodomethane (12.62g, 89 mmol) was added. Then the mixture was stirred at 13 for 3 h. The reaction mixture was added EtOAc (100 mL) and washed with water and brine, dried over Na2SO4and concentrated to give the title compound.1H NMR (400MHz, CD3OD) : 3.66 (d, J3.9 Hz, 6H) , 2.87 (t, J9.4 Hz, 1H) , 2.54 (dt, J7.6, 12.6 Hz, 1H) , 2.21-2.08 (m, 1H) , 1.90-1.76 (m, 1H) , 1.50 (ddd, J3.9, 9.6, 13.5 Hz, 1H) , 1.22 (d, J12.5 Hz, 6H) , 0.73 (s, 3H) ppm.
	With potassium carbonate In N,N-dimethyl-formamide at 13℃; for 3h;	Step 1: (1S,3R) -dimethyl 1,2,2-trimethylcyclopentane-1,3-dicarboxylate To a suspension of (1S, 3R) -1, 2, 2-trimethylcyclopentane-1, 3-dicarboxylic acid (4.87g, 24.32 mmol) and K2CO3 (10.08 g, 73.0 mmol) in DMF (50 mL) was stirred at 13 and iodomethane (12.62g, 89 mmol) was added. Then the mixture was stirred at 13 for 3 h. The reaction mixture was added EtOAc (100 mL) and washed with water and brine, dried over Na2SO4 and concentrated to give the title compound. 1H NMR (400MHz, MeOH-d4) : δ3.66 (d, J3.9 Hz, 6H), 2.87 (t, J9.4 Hz, 1H) , 2.54 (dt, J7.6, 12.6 Hz, 1H) , 2.21 -2.08 (m, 1H) , 1.90 -1.76 (m, 1H), 1.50 (ddd, J3.9, 9.6, 13.5 Hz, 1H) , 1.22 (d, J12.5 Hz, 6H) , 0.73 (s, 3H) ppm.
	With potassium carbonate In N,N-dimethyl-formamide at 13℃; for 3h;	1 Step 1: (l£.3i<?)-dimethyl 1.2.2-trimethylcvclopentane-1.3-dicarboxylate To a suspension of (IS, 3R)-l,2,2-trimethylcyclopentane-l,3-dicarboxylic acid (4.87g, 24.32 mmol) and K2CO3 (10.08 g, 73.0 mmol) in DMF (50 mL) was stirred at 13 °C and iodomethane (12.62g, 89 mmol) was added. Then the mixture was stirred at 13 °C for 3 h. The reaction was complete detected by TLC. The reaction mixture was added EtOAc (100 mL) and washed with water and brine, dried over Na2SC>4 and concentrated to give the title compound. XH NMR (400MHz, MeOH-d4): δ 3.66 (d, J=3.9 Hz, 6H), 2.87 (t, J=9.4 Hz, 1H), 2.54 (dt, J=7.6, 12.6 Hz, 1H), 2.21 - 2.08 (m, 1H), 1.90 - 1.76 (m, 1H), 1.50 (ddd, 3=3.9, 9.6, 13.5 Hz, 1H), 1.22 (d, J=12.5 Hz, 6H), 0.73 (s, 3H).

Reference： [1]Current Patent Assignee: MERCK & CO INC - WO2016/106623, 2016, A1 Location in patent: Page/Page column 77
[2]Current Patent Assignee: MERCK & CO INC - WO2016/106624, 2016, A1 Location in patent: Page/Page column 57
[3]Current Patent Assignee: MERCK & CO INC - WO2016/109219, 2016, A1 Location in patent: Page/Page column 59-60

14
[ 23974-93-8 ]
[ 560-09-8 ]
[ 7732-18-5 ]
[ 5970-45-6 ]
[Zn2(2,4,5-tri(4-pyridyl)-imidazole)2(D-camphorate)2]·10H2O}n [ No CAS ]

Reference： [1]Dalton Transactions,2017,vol. 46,p. 14728 - 14732

15
[ 560-09-8 ]
[ 68-12-2 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
80%	With magnesium(II) nitrate hexahydrate In water at 120℃; for 49h; Sealed tube;

Reference： [1]Zhao, Xiang; Nguyen, Edward T.; Hong, Anh N.; Feng, Pingyun; Bu, Xianhui [Angewandte Chemie - International Edition, 2018, vol. 57, # 24, p. 7101 - 7105][Angew. Chem., 2018, vol. 130, # 24, p. 7219 - 7223,5]

16
[ 560-09-8 ]
[ CAS Unavailable ]
[ CAS Unavailable ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; triethylamine In acetone for 12h; Reflux; Overall yield = 44 %;	1.2.2.procedure for the preparation of compounds 3-18 General General procedure: 1) Compound 1 (5.1 mmol) was dissolved in absolute acetone (10 mL), then formic acid (5.1 mmol), or acetic acid (5.1 mmol), or nicotinic acid (5.1 mmol), or acetylsalicylic acid (5.4 mmol), or cinnamic acid (5.1 mmol) with excess of C6H15N (nine-fold volume) and K2CO3 (four-fold volume) was added. 2) Compound 2 (5.4 mmol) was dissolved in absolute acetone (10 mL), then formic acid (5.4 mmol), or acetic acid (5.4 mmol), or nicotinic acid (5.4 mmol), or acetylsalicylic acid (5.4 mmol), or cinnamic acid (5.4 mmol), or 1,3-acetonodicarboxylic acid (5.4 mmol), or succinic acid (5.4 mmol), or 2,2-dimethylsuccinic acid (5.4 mmol), or sebacic acid (5.4 mmol), or (1R, 3S)-(+) camphoric acid (5.4 mmol) with excess of C6H15N (nine-fold volume) and K2CO3 (four-fold volume) was added. The reaction mixture was boiled for 12 h. Completeness of the reaction was checked by TLC, then K2CO3 was separated by filtration. The reaction mixture was washed with solution of 10% HCl, then with H2O until neutral pH. The reaction products were extracted with ethyl acetate (3×50 mL). The organic layer was dried over anhydrous MgSO4, the solvent was evaporated, and the residue was purified by column chromatography on silica gel. In the case of compound 2 and acetic acid, the mixture of ketoester 9 and ketoalcohol 18 was obtained.

Reference： [1]Eroshenko, Daria V.; Krainova, Gulnaz F.; Konysheva, Anastasia V.; Dmitriev, Maksim V.; Grishko, Victoria V. [Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 23-24, p. 3752 - 3760]

17
[ 560-09-8 ]
[ 13392-28-4 ]
[ CAS Unavailable ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
0.72 % ee	In water; acetone at 20 - 50℃; for 24.5h; Overall yield = 100 %; Overall yield = 0.78 g;	3.3. General Procedure for Resolution General procedure: To the solution of racemic rimantadine 10 in acetone with 5% H2O, resolving reagent 1326 wasadded in acetone with 5% H2O at 50 °C. The amount of solvent was adjusted to 12 volumes. Themixture was stirred for 30 min at 50 C, then cooled to room temperature and stirred for 24 h to form thecorresponding salt. The salt was filtered, washed with acetone with 5% H2O, and dried under vacuum(<0.5 mmHg) at room temperature (rt). The solvent for crystallization is indicated in Tables 1-4 foreach particular experiment and salt compound (Supplementary Materials).

Reference： [1]Han, Jianlin; Takeda, Ryosuke; Sato, Tatsunori; Moriwaki, Hiroki; Abe, Hidenori; Izawa, Kunisuke; Soloshonok, Vadim A. [Molecules, 2019, vol. 24, # 9]

18
[ 560-09-8 ]
[ 700-63-0 ]
C₁₀H₁₆O₄*C₈H₁₀N₂O [ No CAS ]

Reference： [1]Crystal Growth and Design,2019,vol. 19,p. 3652 - 3659

19
[ 560-09-8 ]
[ 1038915-60-4 ]
[ 2414583-06-3 ]

Yield	Reaction Conditions	Operation in experiment
331 mg	In tetrahydrofuran; ethanol at 20 - 40℃; for 2h;	1.2 Example 1 : Crystalline Niraparib Camphorate To a suspension of niraparib freebase (250 mg; 0.78 mmol) in ethanol (2.5 mL) was added a solution of ( /.V. //)-(-)-camphoric acid in THF (1.58 mL, 1.0 M, 2.1 eq) slowly over lh at 40 °C. The resulting solution was agitated for one hour at 40 °C. The resulting suspension was cooled to room temperature over lh. The mixture was filtered and wet cake dried under vacuum at 40 °C for 3h, to give niraparib ( l.V.3//)-(-)-camphoratc (331 mg) as a crystalline solid (m.p. 226 °C). (0659) [000411] NMR (500 MHz, DMSO-de) d 9.28 (s, 1H), 8.58 (br. s, 1H), 8.08 (dt, 2H, J=2.0, 8.6 Hz), 8.07 (dd, 1H, J=l . l, 7.0 Hz), 8.02 (dd, 1H, J=l . l, 8.3 Hz), 7.89 (br. s, 1H), 7.49 (d, 2H, J=8.6 Hz), 7.27 (dd, 1H, J=6.9, 8.2 Hz), 3.11 (br. d, 1H, J=l 1.9 Hz), 3.05 (br. d, 1H, J= 12.5 Hz), 2.88 - 2.75 (m, 1H), 2.75 - 2.56 (m, 3H), 2.40 - 2.26 (m, 1H), 2.05 - 1.85 (m, 2H), 1.80 - 1.52 (m, 4H), 1.42 - 1.31 (m, 1H), 1.18 (s, 3H), 1.11 (s, 3H), 0.79 (s, 3H). (0660) [000412] FT-IR (cm 1): 3366.88, 3177.98, 3120.30, 3036.66, 2978.54, 2879.58, 2790.08, 2719.08, 2507.15, 2529.46, 2371.80, 2228.38, 2030.21, 1693.10, 1648.46, 1560.66, 1523.93, 1458.02, 1429.67, 1377.32, 1331.43, 1303.71, 1269.54, 1200.70, 1156.87, 1127.25, 1085.34, 1058.93, 1000.35, 932.27, 914.62, 869.18, 839.71, 794.24, 780.48, 753.71, 721.16, 673.17, 604.09, 543.75, 522.65, 487.43, 453.97, 409.48. The IR spectrum of niraparib (lS,3R)-(-)- camphorate is shown in Figure 8.

Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2020/72797, 2020, A1 Location in patent: Paragraph 000410-000412

20
[ 560-09-8 ]
[ 1187594-09-7 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	In acetone for 5.5h;	4 Example 4: Preparation of cocrystal of Baricitinib and T)-camphoric acid cocrystal form I Baricitinib (99 mg) and (N -camphoric acid (60 mg) were milled with addition of ethanol 96% (35 pL) in agate jar with 2 agate balls for 330 min at 25 Hz. The obtained solid corresponds to Baricitinib and (N -camphoric acid cocrystal form I as confirmed by PXRD.

Reference： [1]Current Patent Assignee: TEVA PHARMACEUTICAL INDUSTRIES LTD. - WO2020/163431, 2020, A1 Location in patent: Paragraph 00134

21
[ 560-09-8 ]
[ 116481-14-2 ]

Yield	Reaction Conditions	Operation in experiment
77%	With sodium azide; sulfuric acid In chloroform at 55℃; for 21h;

Reference： [1]Stöhr, Fabian; Kulhanek, Niclas; Becker, Jonathan; Göttlich, Richard; Schindler, Siegfried [European Journal of Inorganic Chemistry, 2021, vol. 2021, # 22, p. 2079 - 2088]

22
copper(II) nitrate trihydrate [ No CAS ]
[ 560-09-8 ]
[ 1186302-88-4 ]
[Cu(L)((1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid)(H₂O)] [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
42%	With sodium hydroxide at 140℃; for 12h; Autoclave;	Preparation and characterization for [Cu(L)(D-CAM)(H2O)]n (1) A mixture of Cu(NO3)23H2O (0.1 mmol, 14.0 mg), L (0.1 mmol,31.2 mg), D-H2CAM (0.1 mmol, 20.0 mg) and NaOH (8 mg) were put in a25 mL Teflon-lined autoclave containing 8 mL water. The mixture washeated under the temperature of 140 C for 12 h, and then naturallycooled to the environmental temperature. Blue crystals of 1 were obtainedand washed by water along with methanol. Yield: ~42% (on theaccordance of L). Elemental analysis (%): Anal. Calcd for C28H28N6O5Cu:C, 56.80; H, 4.77; N, 14.19. Found: C, 56.74; H, 4.68; N, 14.21. IR(KBrpallet, cm1): 3423(m), 3063(m), 2934(m), 2783(m), 1593(s), 1563(s),1489(s), 1451(s), 1380(m), 1364(m), 1338(s), 1312(s), 1233(s),1162(m), 1150(m), 1108(s), 1026(m), 1005(w), 925(s), 836(m), 776(s),756(s), 710(m), 689(s), 618(w), 580(w), 535(s).The data of X-ray was harvested via exploiting Oxford Xcalibur Ediffractometer. Analysis of massive information was conducted throughmeans of software such as CrysAlisPro before transferring into files ofHKL. Program of SHELXS which is on the accordance of straightforwardmethod was applied to produce original construction models, program ofSHELXL-2014 which is in line with least-squares method was revised.Mixture of overall non-H atoms together with anisotropic arguments wasmade. After that, AFIX commands was utilized to fixate all of the H atomsgeometrically on the C atoms which connected to each other. There areparticulars of refinement along with crystallographic modulus of complex1 demonstrated in Table 1.

Reference： [1]Zhou, Yong; Chen, Fang-Ping; Wang, Xiao-Li; Ma, Chao-Yuan; Tang, Chun-Bo; Du, Zhou-Ge [Journal of the Indian Chemical Society, 2021, vol. 98, # 11]

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[ 560-09-8 ] Synthesis Path-Upstream 1~6

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