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Quality Control of [ 107202-39-1 ] Purity: 96% SDS Specification

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Product Details of [ 107202-39-1 ]

CAS No. :	107202-39-1
Formula :	C₁₃H₂₅NO₃
M.W :	243.34
SMILES Code :	CC(C)(C)OC(=O)N[C@H](CO)C1CCCCC1
MDL No. :	MFCD04112591
InChI Key :	YNBRORWNNGUYQA-LLVKDONJSA-N
Pubchem ID :	16217740

Safety of [ 107202-39-1 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302+H312+H332-H315-H319-H335
Precautionary Statements:	P261-P280-P305+P351+P338

Computational Chemistry of [ 107202-39-1 ] Show Less

Physicochemical Properties

Num. heavy atoms	17
Num. arom. heavy atoms	0
Fraction Csp3	0.92
Num. rotatable bonds	6
Num. H-bond acceptors	3.0
Num. H-bond donors	2.0
Molar Refractivity	68.17
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	58.56 ?2

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.82
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.68
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.45
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	1.71
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	1.76
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.28

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.64
Solubility	0.556 mg/ml ; 0.00228 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-3.56
Solubility	0.0667 mg/ml ; 0.000274 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-2.15
Solubility	1.71 mg/ml ; 0.00703 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.88 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	3.03

Application In Synthesis of [ 107202-39-1 ]

* 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.

Downstream synthetic route of [ 107202-39-1 ]

[ 107202-39-1 ] Synthesis Path-Downstream 1~33

1
[ 107202-39-1 ]
[ 127953-73-5 ]

References: [1]Bioorganic and medicinal chemistry letters,2004,vol. 14,p. 275 - 278.
[2]Journal of Organic Chemistry,1987,vol. 52,p. 1487 - 1492.

2
[ 107202-39-1 ]
[ 109183-71-3 ]

References: [1]Tetrahedron Letters,1994,vol. 35,p. 237 - 240.

3
[ 107202-38-0 ]
[ 107202-39-1 ]

References: [1]Journal of Organic Chemistry,1987,vol. 52,p. 1487 - 1492.

4
[(S)-1-Cyclohexyl-2-(tetrahydro-pyran-2-yloxy)-ethyl]-carbamic acid tert-butyl ester [ No CAS ]
[ 107202-39-1 ]

References: [1]Tetrahedron Letters,1994,vol. 35,p. 237 - 240.

5
C₁₇H₂₉NO₆ [ No CAS ]
[ 107202-39-1 ]

References: [1]Bioorganic and medicinal chemistry letters,2004,vol. 14,p. 275 - 278.

6
[ 107202-39-1 ]
[ 352303-66-3 ]
[ 732282-74-5 ]

References: [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 3483 - 3486.
[2]Journal of Medicinal Chemistry,2005,vol. 48,p. 1169 - 1178.

7
[ 107202-39-1 ]
3-(2-amino-2-cyclohexyl-ethyl)-1-(2,6-difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-6-methyl-1<i>H</i>-pyrimidine-2,4-dione [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 1169 - 1178.
[2]Journal of Medicinal Chemistry,2004,vol. 47,p. 3483 - 3486.

8
[ 107202-39-1 ]
[ 732282-83-6 ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 1169 - 1178.
[2]Journal of Medicinal Chemistry,2004,vol. 47,p. 3483 - 3486.

9
[ 24424-99-5 ]
[ 107202-39-1 ]

References: [1]Bioorganic and medicinal chemistry letters,2004,vol. 14,p. 275 - 278.

10
[ 14328-51-9 ]
[ 107202-39-1 ]

References: [1]Bioorganic and medicinal chemistry letters,2004,vol. 14,p. 275 - 278.

11
[ 109183-71-3 ]
[ 107202-39-1 ]

Yield	Reaction Conditions	Operation in experiment
	With 4-methyl-morpholine; sodium tetrahydroborate; isobutyl chloroformate;	N-(tert-Butoxycarbamoyl)-(1S)-1-cyclohexyl-2-hydroxyethylbutylamine was prepared from N-(tert-Butoxycarbamoyl)-(L)-cyclohexylglycine according to Method B1a, Step 2

References: [1]Bioorganic and medicinal chemistry letters,2004,vol. 14,p. 275 - 278.
[2]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 1105 - 1109.
[3]Patent: US6353006,2002,B1 .Location in patent: Page column 111.

12
[ 54512-75-3 ]
[ 107202-39-1 ]

References: [1]Tetrahedron Letters,1994,vol. 35,p. 237 - 240.

13
[ 116611-45-1 ]
[ 107202-39-1 ]

References: [1]Tetrahedron Letters,1994,vol. 35,p. 237 - 240.
[2]Tetrahedron Letters,1994,vol. 35,p. 237 - 240.

14
[ 155905-75-2 ]
[ 107202-39-1 ]

References: [1]Tetrahedron Letters,1994,vol. 35,p. 237 - 240.

15
[(R)-2-Benzenesulfonyl-7-chloro-1-(tetrahydro-pyran-2-yloxymethyl)-heptyl]-carbamic acid tert-butyl ester [ No CAS ]
[ 107202-39-1 ]

References: [1]Tetrahedron Letters,1994,vol. 35,p. 237 - 240.

16
[ 107202-39-1 ]
C₈H₁₆ClN*ClH [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; thionyl chloride;	The carbamate was reacted with SOCl2 according to Method B1b, and the resulting material was reacted with 2-methyl-4-nitrophenyl isothiocyanate according to Method C1a to give (4S)-2-(2-methyl-4-nitrophenylimino)-4-cyclohexyl-1,3-thiazolidine

References: [1]Patent: US6353006,2002,B1 .Location in patent: Page column 111.

17
[ 107202-39-1 ]
[ 124-63-0 ]
[ 864765-32-2 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In dichloromethane; at 0℃; for 3h;	To a solution of the <strong>[107202-39-1]Boc-L-cyclohexylglycinol</strong> (1 g, 4.1 mmol) in DCM (15 mL) was added TEA (0.71 mL, 5.1 mmol) at 00C. Methyl sulfonyl chloride (0.37 mL. 5.1 mmol) was added slowly and the solution was stirred at 00C for 3 hours. The reaction mixture was diluted with 15 mL DCM. The mixture was washed by HCl solution (1 N), saturated NaHCO3 solution and brine. The organic phase was dried over Na2SO4 and concentrated under reduced pressure to give the crude mesylate as an oil, which was used immediately without further purification. The oil was dissolved in DMSO (20 mL), to which NaN3 (540 mg, 8.2 mmol) was added. After heating at 700C for 6 hours, the solution was cooled to room temperature. Water (20 mL) was added and the mixture was extracted with EtOAc twice. The combined organic phase was washed by brine, dried over Na2SO4 and concentrated under reduced pressure to give the title compound. 1H NMR (CDCl3): consistent with proposed structure.
	With pyridine; In dichloromethane; at 0 - 20℃; for 18h;	To a 0C solution of commercially available N-t-BOC-L-Cyclohexylglycinol 100-2 (OmegaChem, Canada) (15g, 62 mmol) in DCM (170 mL) and Pyridine (17 mL) was added dropwise methanesulfonylchloride (5.3 mL, 68 mmol, 1.1 equiv). After addition, the reaction was warmed-up to RT and stirred for 18 hours. The reaction was diluted with EtOAc and washed 2 times with 120 mL of ice-cold water then brine (100 mL). Organic layer was dried over MgS04, filtered and concentrated down to provide 20.9 g of crude oil 100-3.
	With triethylamine; In dichloromethane; at 0℃; for 3h;Inert atmosphere;	General procedure: Mesylchloride (180 mul, 2.32 mmol) was added dropwise to a solution of <strong>[107202-39-1]tert-butyl [(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate</strong> (17a) (4.0 g, 16.46 mmol) and TEA (6.8 mL, 49.38 mmol) in DCM (30 mL) at -0 C. The solution was stirred at 0 C under an atmosphere of argon for 3 h. The reaction mixture was poured into ice/water and the separated aqueous layer was re-extracted with DCM (5 mL). The combined organic layers were washed with 0.5 N HCl, water, saturated aqueous NaHCO3 sol and brine, dried (MgSO4) and the solvent was removed in vacuo to afford (2S)-2-[(tert-butoxycarbonyl)amino]-2-cyclohexylethyl methanesulfonate (18) as an orange oil (4.35 g) that was used in the next step without purification. 1H NMR (400 MHz, DMSO-d6) delta 6.87 (d, J = 9.0 Hz, 1H), 4.20 (dd, J = 10.2, 4.2 Hz, 1H), 4.08 (dd, J = 10.3, 7.3 Hz, 1H), 3.46-3.55 (m, 1H), 3.15 (s, 3H), 1.38 (s, 9H).

References: [1]Patent: WO2008/128121,2008,A1 .Location in patent: Page/Page column 142.
[2]Patent: WO2005/85197,2005,A1 .Location in patent: Page/Page column 79.
[3]Bioorganic and Medicinal Chemistry,2013,vol. 21,p. 7364 - 7380.

18
[ 64-17-5 ]
[ 107202-39-1 ]
[ 944144-74-5 ]

Yield	Reaction Conditions	Operation in experiment
		Intermediate 2.5 To a solution of commercially available <strong>[107202-39-1]N-<strong>[107202-39-1]Boc-L-cyclohexylglycinol</strong></strong> (499 mg, 2.05 mmol) in DMF (8 mL) under N2 at RT are added NaH (164 mg, 4.10 mmol) and Etl (179 uL, 2.26 mmol) at 0 C. The reaction mixture is stirred at RT for 2 h. Then, H2O is added to the resulting solution. The aqueous phase is extracted with CH2Cl2. The combined organic phases are dried over Na2SO4. Concentration under reduced pressure, followed by purification with silica gel column chromatography give Intermediate 2.5: white amorphous material, ES-MS: M+H=272: BtRet=2.46 min.

References: [1]Patent: US2008/319018,2008,A1 .Location in patent: Page/Page column 22.

19
[ 107202-39-1 ]
[ 106-96-7 ]
[ 1072147-06-8 ]

Yield	Reaction Conditions	Operation in experiment
		At O0C, to a solution of <strong>[107202-39-1]Boc-L-cyclohexylglycinol</strong> (250 mg, 1.03 mmol) in 3 mL THF was added NaH (41 mg, 1.03 mmol). The suspension was stirred for 5 minutes and was added by the propargyl bromide solution (80% w% in toluene, 153 muL, 1.03 mmol). The reaction mixture was stirred for 1 hour at 00C, then slowly warmed up to room temperature and stirred for 4 hours at room temperature. The reaction was quenched by HCl solution (0.5 N, 2 mL). The mixture was extracted by EtOAc twice. The combined organic phase was washed by saturated NaHCO3 solution and brine, dried over Na2SO4 and concentrated under reduced pressure to give the title compound. 1H NMR (CDCl3): consistent with proposed structure.

References: [1]Patent: WO2008/128121,2008,A1 .Location in patent: Page/Page column 139.

20
[ 136918-14-4 ]
[ 107202-39-1 ]
C₂₁H₂₈N₂O₄ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 1105 - 1109.
[2]Organic Letters,2015,vol. 17,p. 4870 - 4873.

21
[ 1438887-05-8 ]
[ 107202-39-1 ]
[ 1438882-87-1 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydride; In N,N-dimethyl acetamide; at 20℃; for 2h;	General synthesis of 5,6 substituted 4-alkoxy-2-pyridin-4-yl-thieno[2,3-d]pyrimidines [F-32] (Scheme A17)2,4,6-triisopropyl-benzenesulfonic acid 2-pyridin-4-yl-5,6,7,8-tetrahydro- benzo[4,5]thieno[2,3-d]pyrimidin-4-yl ester [AA-25] was subjected to a nucleophilic substitution reaction with a N-Boc protected amino alcohol of general formula F-33] in the presence of a strong base such as NaH, KH or LDA in the presence of an anhydrous polar aprotic solvent such as DMA, DMF or NNP. After reaction work up, typically by a liquid- liquid extraction or purification by acidic ion exchange catch-release, the N-Boc derivative was deprotected under acidic conditions with a strong acid such as TFA, TCA,methanesulfonic acid, HCl or H2SO4 in a solvent such as DCM, DCE, THF, EtOH or and the crude reaction product was purified by reverse phase preparative HPLC. Scheme A17Synthesis of (S)-l-cyclohexyl-2-(2-pyridin-4-yl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3- d]pyrimidin-4-yloxy)-ethylamine [156] To a mixture of 2,4,6-triisopropyl-benzenesulfonic acid 2-pyridin-4-yl-5,6,7,8- tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-yl ester [AA-25] (100 mg, 0.185 mmol) and <strong>[107202-39-1]N-<strong>[107202-39-1]Boc-L-cyclohexylglycinol</strong></strong> (67 mg, 0.278 mmol) in DMA (1 ml) was added NaH (13 mg, 0.560 mmol). The reaction mixture was allowed to stir at room temperature for 2 hours and after completion the mixture was diluted with water and the product was extracted into DCM (2x2 ml). The combined organic phases were dried with magnesium sulfate, filtered and evaporated under reduced pressure. The crude product was dissolved in DCM (1 ml) and TFA (1 ml) was added and the mixture was stirred at roomtemperature for 1 hour. After completion the mixture was loaded onto a SCX-2 cartridge and washed with methanol. The product was released from the cartridge using a solution of 2M ammonia / methanol. The ammonia / methanol eluent was concentrated under reduced pressure and the product was purified by preparative HPLC (method A) to yield to the title compound. LCMS method: 2, RT: 2.62 min, MI: 409 [M+1]. 1H NMR(300MHz, DMSO): 8.7 (d,2H), 8.3 (d,2H), 4.7 (m,2H), 4.5 (m,2H), 3 (m,2H), 2.9 (m,2H), 1.81 (m,4H), 1.7 (m,3H), 1.6 (m,3H), 1.2 (m,4H).

References: [1]Patent: WO2013/78126,2013,A1 .Location in patent: Page/Page column 224-225.

22
[ 107202-39-1 ]
(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethanamine dihydrochloride [ No CAS ]