[ CAS No. 41459-42-1 ] {[proInfo.proName]}

Name: 41459-42-1|3-Bromo-2-(bromomethyl)propanoic acid|97%
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SKU: A118908
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Quality Control of [ 41459-42-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 41459-42-1 ]

SDS Specification

Alternatived Products of [ 41459-42-1 ]

Product Details of [ 41459-42-1 ]

CAS No. :	41459-42-1	MDL No. :	MFCD00010643
Formula :	C₄H₆Br₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QQZJWQCLWOQDQV-UHFFFAOYSA-N
M.W :	245.90	Pubchem ID :	318915
Synonyms :

Calculated chemistry of [ 41459-42-1 ]

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.85
TPSA :	37.3 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	2.62 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	5.35 mg/ml ; 0.0217 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	3.7 mg/ml ; 0.0151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Safety of [ 41459-42-1 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3261
Hazard Statements:	H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 41459-42-1 ]

* 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.

Upstream synthesis route of [ 41459-42-1 ]
Downstream synthetic route of [ 41459-42-1 ]

[ 41459-42-1 ] Synthesis Path-Upstream 1~3

1
[ 20605-01-0 ]
[ 41459-42-1 ]

Reference： [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 5, p. 1675 - 1692
[2] Journal of Organic Chemistry, 1955, vol. 20, p. 780,786
[3] Organic Process Research and Development, 2003, vol. 7, # 3, p. 244 - 253
[4] Organic Syntheses, 1983, vol. 61, p. 77 - 77

2
[ 130034-47-8 ]
[ 41459-42-1 ]

Reference： [1] Synthetic Communications, 2008, vol. 38, # 21, p. 3726 - 3750

3
[ 41459-42-1 ]
[ 72707-66-5 ]

Reference： [1] Chemische Berichte, 1979, vol. 112, p. 3480 - 3485

[ 41459-42-1 ] Synthesis Path-Downstream 1~43

1
[ 64-17-5 ]
[ 41459-42-1 ]
[ 58539-11-0 ]

Yield	Reaction Conditions	Operation in experiment
72%	With sulfuric acid; for 12h;Reflux;	To a stirred solution of 3-bromo-2-(bromomethyl)propanoic acid (0.5 g, 2.04 mmol) in ethanol (10 mL) was added catalytic amount of concentrated H2SO4 and heated to reflux for 12 hours. The reaction mixture was then cooled and concentrated under reduced pressure and the residue was then poured into water and made basic by the addition of a solution of saturated NaHCO3. The solution was extracted with diethyl ether (2*50 mL) and the organic extracts were washed with water, dried over anhydrous Na2SO4, filtered and concentrated at reduced pressure to afford the title compound (0.4 g, 72%). 1H NMR (CDCl3): delta 4.19 (m, 2H), 3.73-3.62 (m, 4H), 3.11-3.08 (m, 1H), 1.26 (t, J=7.6 Hz, 3H).
72%	With sulfuric acid; for 12h;Reflux;	To a stirred solution of 3-bromo-2-(bromomethyl)propanoic acid (0.5 g, 2.04 mmol) in ethanol (10 mL) was added catalytic amount of concentrated H2SO4 and heated to reflux for 12 hours. The reaction mixture was then cooled and concentrated under reduced pressure and the residue was then poured into water and made basic by the addition of a solution of saturated NaHCO3. The solution was extracted with diethyl ether (2*50 mL) and the organic extracts were washed with water, dried over anhydrous Na2SO4, filtered and concentrated at reduced pressure to afford the title compound (0.4 g, 72%). 1H NMR (CDCl3): delta 4.19 (m, 2H), 3.73-3.62 (m, 4H), 3.11-3.08 (m, 1H), 1.26 (t, J=7.6 Hz, 3H),

Reference： [1]Patent: US2018/208564,2018,A1 .Location in patent: Paragraph 0326-0327
[2]Patent: US2018/208584,2018,A1 .Location in patent: Paragraph 0263; 0264
[3]Journal of Organic Chemistry,1955,vol. 20,p. 780,786
[4]Organic Syntheses,1983,vol. 61,p. 77 - 77

2
[ 20605-01-0 ]
[ 41459-42-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2018,vol. 26,p. 2365 - 2371
[2]Journal of Medicinal Chemistry,1991,vol. 34,p. 1675 - 1692
[3]Journal of Organic Chemistry,1955,vol. 20,p. 780,786
[4]Organic Process Research and Development,2003,vol. 7,p. 244 - 253
[5]Organic Syntheses,1983,vol. 61,p. 77 - 77

3
[ 67-56-1 ]
[ 41459-42-1 ]
[ 22262-60-8 ]

Reference： [1]Australian Journal of Chemistry,1984,vol. 37,p. 1571 - 1578
[2]Journal of Organic Chemistry,1970,vol. 35,p. 690 - 696
[3]Synthetic Communications,1981,vol. 11,p. 931 - 934
[4]Organic Syntheses,1983,vol. 61,p. 77 - 77

4
[ 41459-42-1 ]
[ 41459-43-2 ]

Yield	Reaction Conditions	Operation in experiment
69%		Through a modification of the reported procedure, compound 12 (46g, 190mmol) was dissolved in anhydrous benzene (300mL) and the solution was cooled to 0C. After PCl5 (48g, 230mmol) was added to the cold solution in four portions (to avoid a vigorous reaction), the reaction mixture allowed to warm to rt slowly, and then heated at reflux for 2h. The solvent was removed in vacuo, petroleum ether (60-80C) was added to the resulting residue, and the mixture was filtered. Anhydrous NH3 was bubbled through the filtrate to give a white precipitate, which was isolated by filtration, washed with water, and dried under vacuum desiccation to give compound 13 (31.8g, 69%): 1H NMR (300MHz, D3CS(O)CD3) delta 3.0-3.12 (m 1H) 3.5-3.7 (m, 4H) 7.32 (s, 1H) 7.71 (s, 1H).

Reference： [1]Bioorganic and Medicinal Chemistry,2018,vol. 26,p. 2365 - 2371
[2]Monatshefte fur Chemie,1973,vol. 104,p. 415 - 420

5
[ 41459-42-1 ]
[ 72707-66-5 ]

Reference： [1]Chemische Berichte,1979,vol. 112,p. 3480 - 3485

6
[ 106-44-5 ]
[ 41459-42-1 ]
[ 56634-11-8 ]

Reference： [1]Tetrahedron,1985,vol. 41,p. 3153 - 3160

7
[ 19879-84-6 ]
[ 41459-42-1 ]
[ 142913-90-4 ]

Reference： [1]Tetrahedron Letters,1992,vol. 33,p. 3125 - 3128

8
[ 1663-39-4 ]
[ 41459-42-1 ]
[ 75509-27-2 ]

Reference： [1]Synthetic Communications,1986,vol. 16,p. 387 - 392

9
[ 41459-42-1 ]
[ 529-35-1 ]
[ 93889-75-9 ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 1675 - 1692

10
[ 41459-42-1 ]
[ 19879-84-6 ]
[ 142913-91-5 ]

Reference： [1]Tetrahedron Letters,1992,vol. 33,p. 3125 - 3128

11
[ 41459-42-1 ]
[ 2224-02-4 ]

Reference： [1]Journal of Organic Chemistry,1989,vol. 54,p. 2998 - 3000
[2]Journal of Organic Chemistry,1992,vol. 57,p. 1699 - 1702

12
[ 41459-42-1 ]
[ 106023-63-6 ]

Yield	Reaction Conditions	Operation in experiment
96%	With hydrogenchloride; diborane; BH3; In tetrahydrofuran; dichloromethane;	PREPARATION 1 3-Bromo-2-bromomethylpropan-1-ol (DlBol) 3-Bromo-2-bromomethylpropanoic acid (15.3 g; 62 mmol) (cf. A. F. Ferris, J. Org. Chem., 20 (1955) p 780) was dissolved in dry dichloromethane (400 ml) and cooled (0). The reaction mixture was kept under nitrogen. A solution of diborane in tetrahydrofuran (190 ml; 190 mmol; 1M solution of BH3 in THF) was added dropwise with stirring. After 1 hour, the cooling bath was removed and the mixture was left overnight at room temperature. Hydrochloric acid (210 ml; 1M) was added, the organic phase was separated and the aqueous phase was extracted with dichloromethane (3*50 ml). The combined organic phases were dried (Na2 SO4) and concentrated. Flash chromatography of the residue gave pure DlBol (13.8 g; 96%). Bp ca. 45 C. (0.1 mm Hg); nD23 1.5439; IR-spectrum: numax. =3340 cm1 1 H-NMR (CDCl3, Me4 Si) delta(ppm)=3.79 (d, 2 H, J=6.0 Hz, CH2 --O), 3.59 (d, 4 H, J=5.7 Hz, CH2 Br), 2.27 (heptet, 1 H, J=6 Hz, CH(CH2)3; 13 C-NMR (CDCl3, Me4 Si): delta(ppm)=62.4 (CH2 OH), 44.4 (CH), 32.8 (CH2 Br); Analysis calculated for C4 H8 Br2 O C 20.7, H 3.48 Found: C 21.0, H 3.73
74%	With borane-THF; In tetrahydrofuran; at 0 - 20℃; for 3h;	(BrCH2)2CHCOOH (70.5 g) and THF (40 mL) were put in a flask in a nitrogen stream and stirred in an ice bath. A 1M-THF solution (300 mL) of borane was added dropwise thereto over a period of 60 minutes while maintaining the internal temperature to be 10C or lower. After completion of the dropwise addition, the temperature was allowed to be room temperature, followed by stirring for 2 hours, and water (20 mL) was added. Further, a saturated potassium carbonate aqueous solution (50 mL) was added, liquid separation was carried out, extraction with t-butyl methyl ether (80 mL) was carried out four times, and the obtained organic layer was dried over magnesium sulfate, followed by filtration and concentrated to obtain a crude liquid. The crude liquid was distilled to obtain the title compound (49.4 g, boiling point: 83 to 84C/(0.7×1.33322×105) Pa, yield: 74%). 1H-NMR (300.4 MHz, CDCl3, TMS) delta: 2.26 (sep, J=5.8 Hz, 1H), 2.31 (s, 1H), 3.55 (dd, J=6.0, 10.5 Hz, 2H), 3.59 (dd, J=5.6, 10.5 Hz, 2H), 3.76 (d, J=6.0 Hz, 2H); IR (neat) 3354.1, 2959.7, 1430.1, 1265.4, 1051.0 cm-1.
	With hydrogenchloride; diborane; BH3; In tetrahydrofuran; dichloromethane;	EXAMPLE 1 3-Bromo-2-bromomethylpropan-1-ol (DIBol) 3-Bromo-2-bromomethylpropanoic acid (15.3 g; 62 mmol) (cf. A. F. Ferris, J. Org. Chem., 20 (1955) p 780) was dissolved in dry dichloromethane (400 ml) and cooled (0). The reaction mixture was kept under nitrogen. A solution of diborane in tetrahydrofuran (190 ml; 190 mmol; 1M solution of BH3 in THF) was added dropwise with stirring. After 1 hour, the cooling bath was removed and the mixture was left overnight at room temperature. Hydrochloric acid (210 ml; 1M) was added, the organic phase was separated and the aqueous phase was extracted with dichloromethane (3*50 ml). The combined organic phases were dried (Na2 SO4) and concentrated. Flash chromatography of the residue gave pure DlBol (13.8 g; 96%). Bp ca. 45 C. (0.1 mm Hg); nD23 1.5439; IR-spectrum: numax. =3340 cm1 1 H-NMR (CDCl3, Me4 Si) delta(ppm)=3.79 (d, 2 H, J=6.0 Hz, CH2 -O), 3.59 (d, 4 H, J=5.7 Hz, CH2 Br), 2.27 (heptet, 1 H, J=6 Hz, CH(CH2)3; 13 C-NMR (CDCl3, Me4 Si): delta(ppm)=62.4 (CH2 OH), 44.4 (CH), 32.8 (CH2 Br); Analysis calculated for C4 H8 Br2 O: C 20.7, H 3.48; Found: C 21.0, H 3.73.

With hydrogenchloride; diborane; BH3; In tetrahydrofuran; dichloromethane;

EXAMPLE 1 3-Bromo-2-bromomethylpropan-1-ol (DIBol) 3-Bromo-2-bromomethylpropanoic acid (15.3 g; 62 mmol) (cf. A.F. Ferris, J. Org. Chem.,20 (1955) p 780) was dissolved in dry dichloromethane (400 ml) and cooled (0). The reaction mixture was kept under nitrogen. A solution of diborane in tetrahydrofuran (190 ml; 190 mmol; 1 M solution of BH3 in THF) was added dropwise with stirring. After 1 hour, the cooling bath was removed and the mixture was left overnight at room temperature. Hydrochloric acid (210 ml; 1 M) was added, the organic phase was separated and the aqueous phase was extracted with dichloromethane (3 x 50 ml). The combined organic phases were dried (Na2SO4) and concentrated. Flash chromatography of the residue gave pure DlBol (13.8 g; 96%). Bp ca. 45C (0.1 mm Hg); n [23/D ] 1.5439; IR-spectrum: numax.=3340 cm1 1H-NMR (CDCl3, Me4Si) delta(ppm)= 3.79 (d, 2 H, J=6.0 Hz, CH2-0), 3.59 (d, 4 H, J=5.7 Hz, CH2Br), 2.27 (heptet, 1 H, J=6 Hz, CH(CH2)3; 13C-NMR (CDCl3, Me4Si): delta(ppm)= 62.4 (CH2OH), 44.4 (CH), 32.8 (CH2Br);

Reference： [1]Carbohydrate Research,1987,vol. 161,p. 225 - 234
[2]Patent: US4868289,1989,A
[3]Synthetic Communications,2008,vol. 38,p. 3726 - 3750
[4]Patent: EP1640362,2006,A2 .Location in patent: Page/Page column 23
[5]Patent: US4933510,1990,A
[6]Patent: EP210203,1991,B1

13
[ 41459-42-1 ]
[ 69193-75-5 ]

Yield	Reaction Conditions	Operation in experiment
84%	With thionyl chloride; for 3h;Reflux; Inert atmosphere;	To a 10 mL round bottom flask equipped with a magnetic stirrer and nitrogen inlet was charged 3-romo-2-bromomethyl-propionic acid (91, 1.0 g; 4.1 mmol) and thionyl chloride (3.0 mL). This solution was heated to reflux for 3 hours and concentrated to 0.90 g (84% yield) as a brown oil. 1H-NMR (300 MHz, CDCl3): ^ 3.85- 3.75 (m, 4H), 3.60 (pentet, 1H, J = 9 Hz).
83%	With thionyl chloride; at 90 - 92℃; for 3h;Inert atmosphere;	3-Bromo-2-bromomethyl-propionic acid (1.0 g; 4.07 mmol) was dissolved in thionyl chloride (0.9 mL; 1.45 g; 12.2 mmol) in a 25 mL 3-neck round bottom flask equipped with a magnetic stirrer, thermocouple, condenser and nitrogen inlet. This clear brown solution was refluxed at 90-92 C for 3 hours and then concentrated in vacuo to afford 0.89 grams (83% yield) of the corresponding acid chloride. 1H-NMR (300 MHz, CDC13): delta 3.85 - 3.75 (m, 4H), 3.60 (pentet, lH, / = 9 Hz).

Reference： [1]Tetrahedron,1986,vol. 42,p. 3097 - 3110
[2]Patent: WO2016/160615,2016,A1 .Location in patent: Paragraph 0566; 0567
[3]Patent: WO2015/187596,2015,A2 .Location in patent: Paragraph 00229
[4]Tetrahedron,1985,vol. 41,p. 375 - 385
[5]Synthetic Communications,1986,vol. 16,p. 387 - 392
[6]Journal of the American Chemical Society,2005,vol. 127,p. 331 - 336

14
[ 41459-42-1 ]
[ 108-98-5 ]
[ 87531-39-3 ]

Reference： [1]Australian Journal of Chemistry,1984,vol. 37,p. 1571 - 1578

15
[ 41459-42-1 ]
[ 108-98-5 ]
[ 92806-66-1 ]

Reference： [1]Australian Journal of Chemistry,1984,vol. 37,p. 1571 - 1578

16
[ 41459-42-1 ]
[ 95-48-7 ]
[ 95532-64-2 ]

Reference： [1]Tetrahedron,1985,vol. 41,p. 3153 - 3160

17
[ 41459-42-1 ]
[ 106-48-9 ]
[ 57295-22-4 ]

Reference： [1]Tetrahedron,1985,vol. 41,p. 3153 - 3160

18
[ 41459-42-1 ]
[ 107-18-6 ]
[ 108055-31-8 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1986,p. 1613 - 1620

19
[ 41459-42-1 ]
[ 135-19-3 ]
[ 57295-23-5 ]

Reference： [1]Tetrahedron,1985,vol. 41,p. 3153 - 3160

20
[ 41459-42-1 ]
[ 115-11-7 ]
[ 75509-27-2 ]

Reference： [1]Tetrahedron Letters,1980,vol. 21,p. 1125 - 1128
[2]Australian Journal of Chemistry,1984,vol. 37,p. 1571 - 1578
[3]Organic Process Research and Development,2003,vol. 7,p. 244 - 253

21
[ 41459-42-1 ]
[ 75-65-0 ]
[ 53913-96-5 ]

Reference： [1]Australian Journal of Chemistry,1984,vol. 37,p. 1571 - 1578

22
[ 41459-42-1 ]
[ 108-95-2 ]
[ 57295-21-3 ]

Reference： [1]Tetrahedron,1985,vol. 41,p. 3153 - 3160

23
[ 123-75-1 ]
[ 41459-42-1 ]
[ 121384-98-3 ]

Reference： [1]Journal of Organometallic Chemistry,1986,vol. 309,p. 1 - 24

24
[ 41459-42-1 ]
[ 56904-09-7 ]
[ 166047-27-4 ]

Reference： [1]Journal of Heterocyclic Chemistry,1995,vol. 32,p. 637 - 642

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE XVII beta,beta'-Dibromoisobutyric Acid (46) Into a 500-mL, single necked, round-bottomed flask equipped with a heating mantle, a magnetic stirrer, a Claisen distillation head, a standard condenser and a receiver were placed diethyl bis(hydroxymethyl)malonate (45, 37 g, 0.17 mol), and hydrobromic acid (48%, 280 mL, 2.5 mol). The resulting homogeneous solution was distilled for 2.5 h (35-126 C.), and 100 mL of distillate was collected. Heating was momentarily stopped, and the distillation head, condenser and receiver were removed and replaced with a condenser. The mixture was heated at reflux for 6 h. A brown reaction mixture was poured into a 250 mL Erlenmeyer flask which was allowed to cool to RT (1 h) and then was placed in an ice bath (1 h) to yield acid (46) as a white solid. This white solid was filtered off using a Buchner funnel under suction (aspirator) and was then washed with cold H2 O (50 mL) to afford, after drying (Abderhalden, 78 C., 12 h/0.2 mm Hg, P2 O5), acid (19.1 g, 46.3%); mp 96-97 C. The mother liquor was concentrated to about 75 mL and then cooled to RT (0.5 h) [followed by an ice bath (0.5 h)] to yield a second crop of the acid (46) (3.7 g, 9.0%); mp 95-97 C. IR (KBr) cm-1 3500-2500 (CO2 H), 1700 (C=O); 1 H NMR (DCCl3) delta3.27 (m, 1 H, CH), 3.79 (m, 4 H, CH2 Br), 10.91 (bs, 1 H, CO2 H); 13 C NMR (DCCl3) ppm 29.80 (t, CH2 Br), 48.38 (d, CH), 175.30 (s, CO2 H).
		EXAMPLE XVII beta,beta'-Dibromoisobutyric Acid (46) Into a 500-mL, single necked, round-bottomed flask equipped with a heating mantle, a magnetic stirrer, a Claisen distillation head, a standard condenser and a receiver were placed diethyl bis(hydroxymethyl)malonate (45, 37 g, 0.17 mol), and hydrobromic acid (48%, 280 mL, 2.5 mol). The resulting homogeneous solution was distilled for 2.5 h (35-126 C.), and 100 mL of distillate was collected. Heating was momentarily stopped, and the distillation head, condenser and receiver were removed and replaced with a condenser. The mixture was heated at reflux for 6 h. A brown reaction mixture was poured into a 250 mL Erlenmeyer flask which was allowed to cool to RT (1 h) and then was placed in an ice bath (1 h) to yield acid (46) as a white solid. This white solid was filtered off using a Buchner funnel under suction (aspirator) and was then washed with cold H2 O (50 mL) to afford, after drying (Abderhalden, 78 C., 12 h/0.2 mm Hg, P2 O5), acid (19.1 g, 46.3%); mp 96-97 C. The mother liquor was concentrated to about 75 mL and then cooled to RT (0.5 h) [followed by an ice bath (0.5 h)] to yield a second crop of the acid (46) (3.7 g, 9.0%); mp 95-97 C. IR (KBr) cm-1 3500-2500 (CO2 H), 1700 (C=O); 1 H NMR (DCCl3) delta3.27 (m, 1H, CH), 3.79 (m, 4H, CH2 Br), 10.91 (bs, 1H, CO2 H); 13 C NMR (DCCl3) ppm 29.80 (t, CH2 Br), 48.38 (d, CH), 175.30 (s, CO2 H).

26
diethyl bis(hydroxymethyl)malonate [ No CAS ]
48percent aq. HBr [ No CAS ]
[ 41459-42-1 ]

Reference： [1]Australian Journal of Chemistry,1984,vol. 37,p. 1571 - 1578

27
[ 20605-01-0 ]
aqueous hydrobromic acid (15 mol HBr containing) [ No CAS ]
[ 41459-42-1 ]

Reference： [1]Journal of Organic Chemistry,1955,vol. 20,p. 780,786

28
[ 20605-01-0 ]
aqueous hydrobromic acid (7.5 mol HBr containing) [ No CAS ]
[ 27243-23-8 ]
[ 4370-80-3 ]
[ 41459-42-1 ]

Reference： [1]Journal of Organic Chemistry,1955,vol. 20,p. 780,786

29
[ 41459-42-1 ]
3a,6a-bis-(4-heptyl-phenyl)-1,6-bis-(4-methoxy-benzyl)-tetrahydro-imidazo[4,5-<i>d</i>]imidazole-2,5-dione [ No CAS ]
2a,7b-bis-(4-heptyl-phenyl)-2,3-bis-(4-methoxy-benzyl)-1,4-dioxo-octahydro-2,3,4a,7a-tetraaza-cyclopenta[<i>cd</i>]indene-6-carboxylic acid [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2001,vol. 123,p. 11519 - 11533

30
[ 41459-42-1 ]
[ 507-09-5 ]
[ 50826-72-7 ]

Yield	Reaction Conditions	Operation in experiment
43.4%	With potassium hydroxide; In water; at 0 - 110℃; for 12h;	Method B. A mixture of 3-bromo-2-(bromomethyl)propanoic acid (12.0 g, 48.9 mmol) in 46 mL water containing 3.2 g of KOH was cooled to 0 C. Thioacetic acid (7.5 mL, 102 mmol) was added dropwise and the resultant solution was stirred for 5 minutes before the slow addition of a solution containing 6.8 g of KOH in 61 mL water. The reaction mixture was heated for 12 hours at 110 C. then cooled to 0 C. and carefully acidified with 4N HCl to reach pH 2. It was then extracted with ethyl acetate (3×200 mL) and the combined extracts were dried over anhydrous Na2SO4, filtered and concentrated to give an oil which was purified by column chromatography on silica gel (100-200 mesh) eluting with 10% (v/v) ethyl acetate in hexane to produce the title compound as colorless liquid (5.0 g, yield 43.4%). 1H-NMR (CDCl3): delta 6.0-5.0 (s, br, 1H), 3.26-3.18 (m, 4H), 2.92-2.83 (m, 1H), 2.35 (s, 6H).
43.4%	With potassium hydroxide; In water; at 0 - 110℃; for 12h;	A mixture of 3-bromo-2-(bromomethyl) propanoic acid (12.0 g, 48.9 mmol) in 46 mE water containing 3.2 g of KOR was cooled to 00 C. Thioacetic acid (7.5 mE, 102 mmol) was added dropwise and the resultant solution was stirred for 5 minutes before the slow addition of a solution containing 6.8 g of KOR in 61 mE water. The reaction mixture was heated for 12 hours at 1100 C. then cooled to 00 C. and carefully acidified with 4N HC1 to reach pH 2. It was then extracted with ethyl acetate (3x200 mE) and the combined extracts were dried over anhydrous Na2SO4, filtered and concentrated to give an oil which was purified by column chromatography on silica gel (100-200 mesh) eluting with 10% (v/v) ethyl acetate in hexane to produce the title compound as colorless liquid (5.0 g, yield43.4%). ?H-NMR (CDC13): oe 6.0-5.0 (s, br, 1H), 3.26-3.18 (m, 4H), 2.92-2.83 (m, 1H), 2.35 (s, 6H).
43.4%	With potassium hydroxide; In water; at 0 - 110℃; for 12h;Inert atmosphere;	A mixture of 3-bromo-2-(bromomethyl)propanoic acid (12.0 g, 48.9 mmol) in 46 mL water containing 3.2 g of KOH was cooled to 0C. Thioacetic acid (7.5 mL, 102 mmol)was added dropwise and the resultant solution was stirred for 5 minutes before the slow addition of a solution containing 6.8 g of KOH in 61 mL water. The reaction mixture was heated for 12 hours at 110C then cooled to 0C and carefully acidified with 4N HCl to reach pH 2. It was then extracted with ethyl acetate (3 x 200 mL) and the combined extracts were dried over anhydrous Na2SO4, filtered and concentrated to give an oil which was purified by column chromatography on silica gel (100-200 mesh) eluting with 10% (v/v) ethyl acetate in hexane to produce the title compound as colorless liquid (5.0 g, yield 43.4%).1H-NMR (CDCl3): delta 6.04-5.02 (br s, 1H), 3.26-3.18 (m, 4H), 2.92-2.83 (m, 1H), 2.35 (s, 6H).

With potassium hydroxide; In water; for 8h;Heating / reflux;

To a solution of 31.5 g of 3-bromo-2-(bromomethyl)-propanoic acid (0.128 mol) in 120 cm3 water containing 8.35 g 86% potash (0.128 mol), 19.5 cm3 thioacetic acid (0.274 mol) was added dropwise under agitation. A solution of 17.9 g of 86% potash (0.274 mol) in 160 cm3 water was then added, and the reaction medium has been heated to reflux for 8 hours. Once cooled to 0 C., then acidified with a 35% hydrochloric acid solution to pH=1, the medium was extracted with 4×200 cm3 ethyl acetate. The organic phase was then washed with water to pH from about 3 to 4, then with 200 cm3 of a saturated ammonium chloride solution. The organic phase was dried on sodium sulfate, then after filtration, evaporated under reduced pressure to give 29 g of 3-(acetylthio)-2-[(acetylthio) methyl]-propanoic acid as a slightly yellow oil. NMR spectrum and MS correspond to the expected structure

Reference： [1]Patent: US2018/208564,2018,A1 .Location in patent: Paragraph 0313; 0315
[2]Patent: US2018/208584,2018,A1 .Location in patent: Paragraph 0250; 0252
[3]Bioorganic and Medicinal Chemistry Letters,2019,vol. 29,p. 1435 - 1439
[4]Patent: US2005/208007,2005,A1 .Location in patent: Page/Page column 10-11

31
[ 41459-42-1 ]
[ 140-28-3 ]
Na-salt [ No CAS ]
[ 377780-16-0 ]

Yield	Reaction Conditions	Operation in experiment
70%	With triethylamine; In methanol; dichloromethane; water; ethyl acetate; toluene;	Step A Preparation of 1,4-dibenzyl-[1,4]diazepane-6-carboxylic Acid. Na-salt (1A) N,N'-dibenzylethylenediamine (4.9 ml, 20.8 mmol) was dissolved in toluene (200 ml), triethylamine (8.94 ml, 64.5 mmol), and methanol (20 ml) and 3-bromo-2-bromomethylpropionic acid (5.12 g, 20.8 mmol) was added. The reaction mixture was heated to reflux for 24 hours. The solvents were evaporated and the remaining was redissolved in water (150 ml) and ethyl acetate (150 ml). The aqueous layer was acidified with 6N hydrochloric acid until pH=2, and the layers were separated. The aqueous layer was washed with ethyl acetate and then 10% aqueous sodium hydroxide was added until pH=12. The aqueous layer was washed with 4*150 ml of ethyl acetate, and then evaporated to dryness. The remaining was suspended in ethyl acetate (200 ml) and dry methanol (20 ml) and salts was filtered off. The mother liquor was evaporated and purified by chromatography on silica, using 10% methanol in dichloromethane as the eluent. Fractions containing the product were evaporated, to afford 5.09 g of 1A as an yellow foam in 70% yield. 1H-NMR (CDCl3): delta 7.31 (10H, m); 3.78 (4H, m); 3.18 (4H, m); 2.81 (3H, m); 2.58 (2H, m). HPLC-MS (Method B): m/z=325 (M+1); Rt=1.55 min.

Reference： [1]Patent: US2002/161001,2002,A1

32
[ 41459-42-1 ]
[ 507-09-5 ]
[ 50826-72-7 ]
dicyclohexylammonium salt [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In potassium hydroxide;	EXAMPLE 69 Synthesis of 2-(Acetylthiomethyl)-3-(acetylthio)propanoic acid A solution of 3.36 g. (40 mmoles) of thiolacetic acid in 40 ml. of N potassium hydroxide is added dropwise to a solution of 2-bromomethyl-3-bromopropanoic acid in 1.0N potassium hydroxide (20 ml). The mixture is stirred at room temperature overnight, acidified with concentrated hydrochloric acid and extracted with ethyl acetate. The organic layer is dried and concentrated in vacuo. The residue is converted into a dicyclohexylammonium salt (m.p. 116-118) and the salt converted back into the free acid, 2-(acetylthiomethyl)-3-(acetylthio)propanoic acid, by distribution between ethyl acetate and 10% potassium bisulfate.
	In potassium hydroxide;	EXAMPLE 69 Synthesis of 2-(Acetylthiomethyl)-3-(acetylthio)propanoic acid A solution of 3.36 g. (40 mmoles) of thiolacetic acid in 40 ml. of N potassium hydroxide is added dropwise to a solution of 2-bromomethyl-3-bromopropanoic acid in 1.0N potassium hydroxide (20 ml.). The mixture is stirred at room temperature overnight, acidified with concentrated hydrochloric acid and extracted with ethyl acetate. The organic layer is dried and concentrated in vacuo. The residue is converted into a dicyclohexylammonium salt (m.p. 116-118) and the salt converted back into the free acid, 2-(acetylthiomethyl)-3-(acetylthio)propanoic acid, by distribution between ethyl acetate and 10% potassium bisulfate.
	In potassium hydroxide; N-potassium hydroxide;	(a) Synthesis of 2-(Acetylthiomethyl)-3-(acetylthio)propanoic acid A solution of 3.36 g (40 mmoles) of thioacetic acid in 40 ml of N-potassium hydroxide is added dropwise to a solution of 2-bromomethyl-3-bromopropanoic acid in 1.0N potassium hydroxide (20 ml). The mixture is stirred at room temperature overnight, acidified with concentrated hydrochloric acid and extracted with ethyl acetate. The organic layer is dried and concentrated in vacuo. The residue is converted into a dicyclohexylammonium salt (m.p. 116-118) and the salt converted back into the free acid, 2-(acetylthiomethyl)-3-(acetylthio)propanoic acid, by distribution between ethyl acetate and 10% potassium bisulfate.

In potassium hydroxide; N-potassium hydroxide;

EXAMPLE 1 2-(Acetylthiomethyl)-3-(acetylthio)propanoic acid A solution of 3.36 g. (40 mmoles) of thiolacetic acid in 40 ml. of N-potassium hydroxide is added dropwise to a solution of 2-bromomethyl-3-bromopropanoic acid in N potassium hydroxide (20 ml.). The mixture is stirred at room temperature overnight, acidified with concentrated hydrochloric acid and extracted with ethyl acetate. The organic layer is dried and concentrated in vacuo. The residue is converted into a dicyclohexylammonium salt (m.p. 116-118) and the salt converted back into the free acid, 2-(acetylthiomethyl)-3-(acetylthio)propanoic acid, by distribution between ethyl acetate and 10% potassium bisulfate.

Reference： [1]Patent: US4690936,1987,A
[2]Patent: US4734420,1988,A
[3]Patent: US4745124,1988,A
[4]Patent: US4116962,1978,A

33
[ 2917-26-2 ]
[ 41459-42-1 ]
[ 1092478-67-5 ]

Reference： [1]Synthetic Communications,2008,vol. 38,p. 3726 - 3750

34
[ 130034-47-8 ]
[ 41459-42-1 ]

Reference： [1]Synthetic Communications,2008,vol. 38,p. 3726 - 3750

35
[ 41459-42-1 ]
[ 107-15-3 ]
(x)BrH*C₈H₂₀N₄O₂ [ No CAS ]

Reference： [1]Chemistry - A European Journal,2010,vol. 16,p. 2115 - 2124

36
[ 41459-42-1 ]
[ 124-40-3 ]
[ 66761-89-5 ]

Yield	Reaction Conditions	Operation in experiment
79%		Example 5. Synthesis of 2-N,N-dimethyIaminomethyl-l,3-diaminopropane starting from 3- bromo-2-(bromomethyl)proprionic acid.(5a) Synthesis of N N-dimethyl-3-bromo-2-(bromomethyl) proprionic amide.3-bromo-2-(bromomethyl)proprionic acid (50 g, 0.20 mol) was treated with SOCl2 (40 mL, excess) at room temperature and the mixture refluxed for 1 hour. The excess SOCI2 was evaporated and the residue dissolved in CH2C12 (200 mL).To the above solution was added Me2NH (250 mL, 2.0 in methanol) at-40 C over 20 minutes. The resulting reaction mixture was allowed to warm to -10 C and was diluted with HC1 (200 mL, 2.0 M). The mixture was extracted with CH2C12 (2 chi 200 mL) and the combined organic fractions dried, filtered, and evaporated to produce a yellow oil (44 g, 79%).

Reference： [1]Patent: WO2012/103279,2012,A2 .Location in patent: Page/Page column 18

37
[ 41459-42-1 ]
[ 1526916-80-2 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium azide;	[0042] In azide substitution reaction (as shown in Scheme 7), 3-bromo-2-(bromomethyl)propanoic acid (7) and sodium azide (NaN3) perform substitution reaction, and thus azido group (-N3) substitutes bromine group (-Br) to form 3-azido-2-(azidomethyl)propanoic acid (8) containing two azido groups.

Reference： [1]Patent: US2014/5398,2014,A1 .Location in patent: Paragraph 0042

38
1,2,3-triselena[3] ferrocenophane [ No CAS ]
[ 41459-42-1 ]
C₁₄H₁₄FeO₂Se₂ [ No CAS ]

Reference： [1]Organometallics,2016,vol. 35,p. 1866 - 1875

39
[ 41459-42-1 ]
[ 78430-91-8 ]
3,3'-(2-carboxypropane-1,3-diyl)bis(1-(4-vinylbenzyl)-1H-imidazol-3-ium) bromide [ No CAS ]

Reference： [1]ChemPlusChem,2017,vol. 82,p. 144 - 151

40
[ 41459-42-1 ]
[ 140-28-3 ]
[ 377780-16-0 ]

Reference： [1]Reactive and functional polymers,2017,vol. 113,p. 23 - 30

41
[ 41459-42-1 ]
[ 10387-40-3 ]
[ 50826-72-7 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In water; at 25℃; for 21h;Inert atmosphere; Schlenk technique;	3-Bromo-2-(bromomethyl)propanoic acid (3.0 g, 12.2 mmol,1 eq.) was dissolved in 1 M NaOH (12.3 mL) and KSAc(3.48 g, 30.5 mmol, 2.5 eq.) was added. H2O (25 mL) wasadded. The mixture was stirred at room temperature (25 C).After 21 h, acidification with 1 M HCl formed a whiteemulsion, which was extracted three times with EtOAc. The combined organicphases were washed with acidified brine (pH ? 1), dried over MgSO4, filtered, and evaporated under reduced pressure to yield a light-yellow oil. The crude product wasused without further purification. 1H NMR (400 MHz, CDCl3): delta = 2.36 (s, 6H, H-1),2.92 (tt, J = 7.1, 6.0 Hz, 1H, H-3), 3.14 - 3.24 (m, 4H, H-2) ppm. 13C NMR (101 MHz,CDCl3): delta = 29.8, 31.0, 45.5, 176.4, 195.4 ppm. LRMS (ESI): m/z calcd for[C8H11O4S2]- 235.01, found 235.1.

Reference： [1]Synlett,2018,vol. 29,p. 1289 - 1292

42
[ 41459-42-1 ]
[ 3695-77-0 ]
3-(tritylthio)-2-[(tritylthio)methyl]propanoic acid [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2018,vol. 16,p. 4320 - 4324

43
[ 41459-42-1 ]
[ 74-88-4 ]
[ 22262-60-8 ]

Yield	Reaction Conditions	Operation in experiment
90%	With potassium carbonate In acetonitrile at 20℃; for 3h;	15.1 Example 15 Step (1): To a 250 mL round flask, was added 15-1 (12.3 g, 50 mmol), K2CO3 (6.9 g, 50 mmol), and then added dropwise Methane iodide (10.65 g, 75 mmol) at 20 degree. The mixture was stirred for 3 hrs, and filtrated, concentrated. The filter residue was washed with DCM (2*50 mL). The combined organic solution was dried over NaSO4 to give the desired crude product 15-2, 11.7 g, 90% yield: C5H8Br2O2, MS (ES+) m/z: 281.0 (M+Na)+, which was directly used to next step.

Reference： [1]Current Patent Assignee: SHANGHAI SHENGYUE PHARMACEUTICAL TECHNOLOGY - US2021/30773, 2021, A1 Location in patent: Paragraph 0151; 0152

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H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 41459-42-1 ] {[proInfo.proName]}

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[ 41459-42-1 ] Synthesis Path-Upstream 1~3

[ 41459-42-1 ] Synthesis Path-Downstream 1~43

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Aliphatic Chain Hydrocarbons

Bromides

Carboxylic Acids

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[ 41459-42-1 ]