169556-48-3|N-Boc-DL-valinol| Ambeed

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Quality Control of [ 169556-48-3 ] Purity: 97% SDS Specification

COA

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Product Details of [ 169556-48-3 ]

CAS No. :	169556-48-3
Formula :	C₁₀H₂₁NO₃
M.W :	203.28
SMILES Code :	O=C(OC(C)(C)C)NC(C(C)C)CO
MDL No. :	MFCD01456557
InChI Key :	OOQRRYDVICNJGC-UHFFFAOYSA-N
Pubchem ID :	545981

Safety of [ 169556-48-3 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302
Precautionary Statements:	P264-P270-P301+P312-P330

Computational Chemistry of [ 169556-48-3 ] Show Less

Physicochemical Properties

Num. heavy atoms	14
Num. arom. heavy atoms	0
Fraction Csp3	0.9
Num. rotatable bonds	6
Num. H-bond acceptors	3.0
Num. H-bond donors	2.0
Molar Refractivity	55.86
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	58.56 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.51
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	1.64
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.53
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.	1.26
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	0.87
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.56

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.74
Solubility	3.72 mg/ml ; 0.0183 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.48
Solubility	0.669 mg/ml ; 0.00329 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	-1.54
Solubility	5.89 mg/ml ; 0.029 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.	-6.38 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)	2.74

Application In Synthesis of [ 169556-48-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 169556-48-3 ]

[ 169556-48-3 ] Synthesis Path-Downstream 1~34

1
[ 117049-11-3 ]
[ 169556-48-3 ]

References: [1]Tetrahedron Letters,1988,vol. 29,p. 1265 - 1268.

2
[ 169556-48-3 ]
[ 13734-41-3 ]

References: [1]Tetrahedron Letters,1988,vol. 29,p. 1265 - 1268.

3
[ 169556-48-3 ]
N-tert-Butoxycarbonyl-2-amino-3-methyl-1-iodobutane [ No CAS ]

References: [1]Journal of the Chemical Society. Perkin Transactions 1 (2001),2000,p. 219 - 223.

4
[ 169556-48-3 ]
2-tert-butoxycarbonylamino-3-methyl-butyric acid 2-tert-butoxycarbonylamino-3-methyl-butyl ester [ No CAS ]
[ 123285-52-9 ]

References: [1]Journal of Organic Chemistry,2005,vol. 70,p. 3343 - 3352.
[2]Journal of Organic Chemistry,2005,vol. 70,p. 3343 - 3352.

5
[ 169556-48-3 ]
[ 17016-83-0 ]

References: [1]Journal of the American Chemical Society,2006,vol. 128,p. 6536 - 6537.

6
[ 169556-48-3 ]
N-tert-Butoxycarbonyl-3-methyl-1-phenyl-2-butylamine [ No CAS ]

References: [1]Journal of the Chemical Society. Perkin Transactions 1 (2001),2000,p. 219 - 223.

7
[ 4530-20-5 ]
[ 169556-48-3 ]

References: [1]Tetrahedron Letters,1988,vol. 29,p. 1265 - 1268.

8
[ 117681-86-4 ]
[ 169556-48-3 ]

References: [1]Tetrahedron Letters,1988,vol. 29,p. 1265 - 1268.

9
[ 117049-08-8 ]
[ 169556-48-3 ]

References: [1]Tetrahedron Letters,1988,vol. 29,p. 1265 - 1268.

10
[ 169556-48-3 ]
[ 98-59-9 ]
[ 317384-99-9 ]

Yield	Reaction Conditions	Operation in experiment
68%	With pyridine; at 10℃; for 2h;	Example A6 4-Methylbenzenesulfonyl chloride (0.2222 mol) was added portionwise at 10C to a mixture of 1,1-dimethylethyl (1-(hydroxymethyl)-2-methylpropyl]carbamoate (0.202 mol) in pyridine (65ml).. The mixture was stirred at 10C for 2 hours. H2O (75ml) was added at 10C. The precipitate was filtered off, washed with H2O and taken up in CH2Cl2.. The organic solution was washed with H2O, dried, filtered and the solvent was evaporated, yielding 49g of (+-)-1,1-dimethylethyl [1-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-2-methylpropyl]carbamate (68%) (interm. 13).
68%	With pyridine; at 10℃; for 2h;	4-Methylbenzenesulfonyl chloride (0.2222 mol) was added portionwise at 10C to a mixture of <strong>[169556-48-3]1,1-dimethylethyl [1-(hydroxymethyl)-2-methylpropyl]carbamic acid (ester)</strong> (0.202 mol) in pyridine (65ml). The mixture was stirred at 10C for 2 hours. H2O (75ml) was added at 10C. The precipitate was filtered off, washed with H2O and taken up in CH2Cl2. The organic solution was washed with H2O, dried, filtered and the solvent was evaporated, yielding 49g (68%) of ()-1,1-dimethylethyl [1-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-2-methylpropyl]carbamate; mp. 85C(interm. 32).

References: [1]Patent: EP1196409,2004,B1 .Location in patent: Page 35.
[2]Patent: EP1196410,2004,B1 .Location in patent: Page 38.

11
[ 16369-05-4 ]
[ 24424-99-5 ]
[ 169556-48-3 ]

Yield	Reaction Conditions	Operation in experiment
73%	With sodium hydroxide; In tetrahydrofuran; at 20℃; for 24h;Cooling with ice;	To a magneticallystirred solution of valinol (4d, 2.0 g, 19.4 mmol) and 1 N NaOH (19.4 mL) inTHF (25 mL) in an ice bath, a solution of Boc2O (5.08 g, 23.3 mmol)in 15 mL of THF was added dropwise. The mixture reaction was stirred at roomtemperature for 24 h. Then, the solvent was evaporated under reduced pressureand the residue collected with EtOAc and washed with water and brine, dried (Na2SO4),and evaporated under vacuum to give 3.7 g of a white solid which wasrecrystalized from EtOAc/hexane to afford 2.85 g (73 %) of white crystals: mp 71-72 C; IR (KBr): 3419 (NH), 3274 (OH), 1683(CO); 1H NMR: delta 0.91 (d, J = 6.6Hz, 3H, CH3CHCH3),0.93 (d, J = 6.6 Hz, 3H, CH3CHCH3)1.42 (s, 9H, C(CH3)3),1.75-1.85 (m, 1H, CH(CH3)2),2.72-2.81 (m, 1H, exch D2O, OH), 3.35-3.45 (m, 1H, CH2CH),3.52-3.72 (m, 2H, CH2CH), 4.73 (d, J = 8.5 Hz, 2H,NH); 13C NMR: delta 18.7 (1C),19.7 (1C), 41.6 (1C), 28.6 (3C), 58.3 (1C), 64.3 (1C), 79.7 (1C), 157.1(1C); GC-MS (70 eV) m/z (%) 385 (M+ -31, 23), 57 (100); Anal.Calcd for (C10H21NO3): C, 59.08; H, 10.41; N,6.89. Found: C,59.54; H, 10.08; N, 6.98.

References: [1]European Journal of Medicinal Chemistry,2016,vol. 121,p. 300 - 307.
[2]Advanced Synthesis and Catalysis,2009,vol. 351,p. 563 - 568.
[3]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 3140 - 3144.

12
[ 169556-48-3 ]
PhCH₂X [ No CAS ]
(1-benzyloxymethyl-2-methyl-propyl)-carbamic acid <i>tert</i>-butyl ester [ No CAS ]

References: [1]Advanced Synthesis and Catalysis,2009,vol. 351,p. 563 - 568.

13
[ 169556-48-3 ]
[ 123285-52-9 ]

References: [1]Organic Letters,2016,vol. 18,p. 4518 - 4521.
[2]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 3140 - 3144.

14
[ 169556-48-3 ]
[ 138754-89-9 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 3140 - 3144.

15
[ 169556-48-3 ]
[ 1435915-84-6 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 3140 - 3144.

16
[ 169556-48-3 ]
[ 1435915-21-1 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 3140 - 3144.

17
[ 169556-48-3 ]
[ 1435915-78-8 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 3140 - 3144.

18
[ 169556-48-3 ]
[ 122-04-3 ]
rac-2-(Boc)amino-3-methylbutyl 4-nitrobenzoate [ No CAS ]

References: [1]Journal of the American Chemical Society,2013,vol. 135,p. 15742 - 15745.

19
[ 72-18-4 ]
[ 169556-48-3 ]

References: [1]Patent: WO2014/5129,2014,A1 .

20
[ 24424-99-5 ]
[ 169556-48-3 ]

References: [1]Patent: WO2014/5129,2014,A1 .
[2]Organic Letters,2016,vol. 18,p. 4518 - 4521.

21
[ 13734-41-3 ]
[ 530-62-1 ]
[ 169556-48-3 ]

Yield	Reaction Conditions	Operation in experiment
86.5%		To a stirred solution of N-(tert-butoxycarbonyl)valine (Step A, 7.05 g, 32.4 mmol) intetrahydrofuran (65 mL) was added 1,1-carbonyldimidazole (5.25 g, 32.4 mmol), and the reactionmixture was stirred at ambient temperature for 10 minutes. Then a solution of sodium borohydride(1.96 g, 51.8 mmol) in water (32 mL) was added. The resulting solution was stirred at ambienttemperature for 12 hours. Then the mixture was diluted with ethyl acetate (200 mL), and the organic20 layer was separated, washed with 1 N hydrochloric acid (1 00 mL) and brine ( 60 mL ), dried over25Na2S04, passed through a short pad of Si02, and concentrated to afford 5. 7 g, 86.5% of the titledcompound as a white solid. 1H NMR (300 MHz, DMSO-d6) o ppm 0.76-0.90 (m, 6H), 1.38 (s, 9H),1.73-1.80(m, 1H), 3.17-3.40 (m, 3H), 4.42 (t, J=5.5Hz, 1H), 6.36(m, 1H).

References: [1]Patent: WO2014/5129,2014,A1 .Location in patent: Page/Page column 150.

22
[ 169556-48-3 ]
[ 871235-24-4 ]

References: [1]Patent: WO2014/5129,2014,A1 .

23
[ 169556-48-3 ]
[ 1529801-90-8 ]

References: [1]Patent: WO2014/5129,2014,A1 .

24
[ 136918-14-4 ]
[ 169556-48-3 ]
[ 1529801-89-5 ]

Yield	Reaction Conditions	Operation in experiment
65%		Phthalimide (2.74 g, 18.6 mmol) was dissolved in dry tetrahydrofuran (120mL).5 Triphenylphosphine (9.76 g, 37.2 mmol) and <strong>[169556-48-3]tert-butyl (1-hydroxy-3-methylbutan-2-yl)carbamate</strong>(Step B, 2.52 g, 12.4 mmol) were added. The resulting colorless solution was cooled to 0 oc andstirred under nitrogen. Then diisopropylazodicarboxylate (6.27 g, 31 mmol) was slowly added. Thesolution was heated to ambient temperature and stirred for 12 hours. Then the reaction mixture wasconcentrated in vacuo, and the residue was purified with on silica gel column eluting with mixture10 hexane:ethyl acetate (3:1) to afford 2.7 g, 65% of the titled compound as a white solid. 1H NMR (300MHz, CDCb) o ppm 1.03 (t, J=9.2Hz, 6H), 1.2 (s, 9H), 1.80-1.90 (m, 1H), 3.63-3.96 (m, 3H), 4.50-4.60 (m, 1H), 7.65-7.75 (m, 2H), 7.80-7.90(m, 2H).

References: [1]Patent: WO2014/5129,2014,A1 .Location in patent: Page/Page column 151.

25
3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-((5-methyl-1,1-dioxido-4,5-dihydrobenzo[f][1,2,5]thiadiazepin-2(3H)-yl)methyl)phenyl)propanoic acid [ No CAS ]
[ 169556-48-3 ]
2-amino-3-methylbutyl-3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-((5-methyl-1,1-dioxido-4,5-dihydrobenzo[f][1,2,5]thiadiazepin-2(3H)-yl)methyl)phenyl)propanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60.7%		Example 1012-Amino-3-methylbutyl 3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-((5-methyl-1,1-dioxido-4,5-dihydrobenzo[f][1,2,5]thiadiazepin-2(3H)-yl)methyl)phenyl)propanoateTo a solution of 3-(1 ,4-dimethyl-1 H-benzo[d][1 ,2,3]triazol-5-yl)-3-(4-methyl-3-((5- methyl-1 ,1-dioxido-4,5-dihydrobenzo[f][1 ,2,5]thiadiazepin-2(3H)- yl)methyl)phenyl)propanoic acid (60 mg, 0.1 12mmol) in DCM (2 mL) was added oxalyl dichloride (0.064 mL, 0.450 mmol) and a drop of DMF. The mixture was stirred at RT for 20 h. Tert-butyl (1-hydroxy-3-methylbutan-2-yl)carbamate (68.6 mg, 0.337 mmol) was added and stirred for 2 h. 30 mg of tert-Butyl (1-hydroxy-3-methylbutan-2-yl)carbamate was added and stirred at for 18 h. The solvent was removed and the crude product purified with preparative HPLC under neutral conditions to give the title compound (50 mg, 0.068 mmol, 60.7 % yield) as pink solid. LC-MS m/z 619.4 (M+H)+, 0.89 min (ret. time).

References: [1]Patent: WO2015/92713,2015,A1 .Location in patent: Page/Page column 254.

26
[ 169556-48-3 ]
1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine [ No CAS ]
1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine hydrochloride [ No CAS ]

References: [1]European Journal of Medicinal Chemistry,2016,vol. 121,p. 300 - 307.

27
[ 576-26-1 ]
[ 169556-48-3 ]
tert-butyl [1-(2,6-dimethylphenoxy)-3-methylbutan-2-yl]carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
63%	With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 20℃;Inert atmosphere;	A solution ofdiisopropylazodicarboxylate (DIAD, 2.88 mL, 14.6 mmol) in dry THF (30 mL) wasadded dropwise to a solution of 5d(2.0 g, 9.8 mmol), 2,6-dimethylphenol (1.78 g, 14.6 mmol) andtriphenylphosphine (3.83 g, 14.6 mmol) in dry THF (40 mL) under N2atmosphere at room temperature. The reaction mixture was stirred overnight andthen was concentrated in vacuo. Et2O was added to the residue andthe solid filtered off. The filtrate was evaporated and the residue waspurified by flash chromatography (petroleum ether/EtOAc 9.5:0.5) to give 1.9 gof the desired compound as a yellow oil (63%): 1H NMR (300 MHz, CDCl3): delta 1.02 (d, J = 6.6 Hz, 2H, CH3CHCH3), 1.07 (d,J = 6.6 Hz, 2H, CH3CHCH3), 1.46 (s, 9H, C(CH3)3),2.02-2.18 (m, 1H, CH(CH3)2),2.28 (s, 6H, CH3Ar), 3.54-3.70(m, 1H, CHCH2), 3.76 (dd, J = 4.1, 9.1 Hz, 1H, CHHCH), 3.87 (dd, J = 3.6, 9.4 Hz, 1H, CHHCH),4.92 (d, J = 9.7 Hz, 1H, NH),6.91 (dd, J = 6.0, 8.3 Hz, 1H, Ar), 4.92 (d, J= 7.2 Hz, 2H, Ar); 13C NMR (300 MHz, CDCl3):d 16.6 (2C), 19.0 (1C), 20.1 (1C), 28.7 (3C), 29.4(1C), 56.5 (1C), 71.7 (1C), 79.4 (1C), 124.2 (1C), 129.2 (2C), 131.0 (2C),155.6 (1C), 156.1 (1C); MS (70 eV) m/z(%) 307 (M+,

References: [1]European Journal of Medicinal Chemistry,2016,vol. 121,p. 300 - 307.

28
[ 516-06-3 ]
[ 169556-48-3 ]

References: [1]Organic Letters,2016,vol. 18,p. 4518 - 4521.

29
[ 13734-41-3 ]
[ 169556-48-3 ]

References: [1]Organic Letters,2016,vol. 18,p. 4518 - 4521.

30
[ 169556-48-3 ]
tert-butyl (1-(4-fluoro-2-formyl-5-methoxyphenoxy)-3-methylbutan-2-yl)carbamate [ No CAS ]

References: [1]Patent: WO2018/85619,2018,A1 .

31
[ 169556-48-3 ]
[ 124-63-0 ]
2-((tert-butoxycarbonyl)amino)-3-methylbutyl methanesulfonate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In tetrahydrofuran; at 20℃;	tert-butyl N-( 1 -hydroxy-3 -methylbutan-2-yl)carb amate (600 mg, 2.95 mmol) and triethylamine(1.2 mL, 8.85 mmol) were dissolved in anhydrous THF (30 mL). Methanesulfonyl chloride (473 mg, 4.13 mmol) was added drop-wise and the mixture was stirred overnight at RT. The reaction was diluted with H20 (25 mL) and extracted with EtOAc (2x25 mL). The combined organicfractions were washed with sat. aqueous brine solution (10 mL), dried over sodium sulfate and concentrated under vacuum to give crude tert-butyl N-[1-(methanesulfonyloxy)-3-methylbutan- 2-yl]carbamate as a white solid that was used without further purification (0.73 g, 89% yield, m/z: 282 [M+H] observed).

References: [1]Patent: WO2018/85619,2018,A1 .Location in patent: Page/Page column 106.

32
3-(o-tolyl)picolinaldehyde [ No CAS ]
[ 54010-75-2 ]
[ 169556-48-3 ]
[ 1539-42-0 ]
C₃₅H₄₃N₅O₃Zn⁽²⁺⁾ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 4-(2-chloroethyl)morpholine hydrochride; In acetonitrile; at 20℃; for 16h;Sonication; Molecular sieve; Darkness;	General procedure: An aldehyde (30 mmol), Zn(OTf)2 (13 mg, 35 mmol), and (N-Chloroethyl)morpholine HCl 6.5 mg, 35 mmol) were added to a 1dram vial. The dry solvent, acetonitrile (1mL), was added to the vial. Afterwards dipicolylamine (7 muL 35 mmol) was added to the vial and the vial was sonicated. Once the solution was transparent molecular sieves were added to the solution along with the respective alcohol (175 mmol). The assemblies were incubated for 16 h at room temperature in the dark.

References: [1]Chem,2019,vol. 5,p. 3196 - 3206.

33
[ 54010-75-2 ]
[ 169556-48-3 ]
[ 1539-42-0 ]
[ 206181-89-7 ]
C₃₄H₄₁N₅O₃Zn⁽²⁺⁾ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 4-(2-chloroethyl)morpholine hydrochride; In acetonitrile; at 20℃; for 16h;Sonication; Molecular sieve; Darkness;	General procedure: An aldehyde (30 mmol), Zn(OTf)2 (13 mg, 35 mmol), and (N-Chloroethyl)morpholine HCl 6.5 mg, 35 mmol) were added to a 1dram vial. The dry solvent, acetonitrile (1mL), was added to the vial. Afterwards dipicolylamine (7 muL 35 mmol) was added to the vial and the vial was sonicated. Once the solution was transparent molecular sieves were added to the solution along with the respective alcohol (175 mmol). The assemblies were incubated for 16 h at room temperature in the dark.

References: [1]Chem,2019,vol. 5,p. 3196 - 3206.

34
[ 55589-47-4 ]
[ 54010-75-2 ]
[ 169556-48-3 ]
[ 1539-42-0 ]
C₂₉H₃₉N₅O₃Zn⁽²⁺⁾ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 4-(2-chloroethyl)morpholine hydrochride; In acetonitrile; at 20℃; for 16h;Sonication; Molecular sieve; Darkness;	General procedure: An aldehyde (30 mmol), Zn(OTf)2 (13 mg, 35 mmol), and (N-Chloroethyl)morpholine HCl 6.5 mg, 35 mmol) were added to a 1dram vial. The dry solvent, acetonitrile (1mL), was added to the vial. Afterwards dipicolylamine (7 muL 35 mmol) was added to the vial and the vial was sonicated. Once the solution was transparent molecular sieves were added to the solution along with the respective alcohol (175 mmol). The assemblies were incubated for 16 h at room temperature in the dark.

References: [1]Chem,2019,vol. 5,p. 3196 - 3206.

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Technical Information

• Acyl Group Substitution • Appel Reaction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Chugaev Reaction • Complex Metal Hydride Reductions • Corey-Kim Oxidation • Dess-Martin Oxidation • Heat of Combustion • Hydride Reductions • Jones Oxidation • Lawesson's Reagent • Leuckart-Wallach Reaction • Mannich Reaction • Martin's Sulfurane Dehydrating Reagent • Mitsunobu Reaction • Moffatt Oxidation • Oxidation of Alcohols by DMSO • Petasis Reaction • Preparation of Alcohols • Preparation of Amines • Reactions of Alcohols • Reactions of Amines • Reactions with Organometallic Reagents • Ritter Reaction • Sharpless Olefin Synthesis • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Specialized Acylation Reagents-Vilsmeier Reagent • Swern Oxidation • Ugi Reaction

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CAS No.: 169556-48-3

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CAS No.: 169556-48-3

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