[ CAS No. 27913-58-2 ]

Name: 27913-58-2|4-(4-Iodophenyl)butanoic acid|96%
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Quality Control of [ 27913-58-2 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 27913-58-2 ]

Product Details of [ 27913-58-2 ]

CAS No. :	27913-58-2	MDL No. :	MFCD00063353
Formula :	C₁₀H₁₁IO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OGOMLUBUDYFIOG-UHFFFAOYSA-N
M.W :	290.10 g/mol	Pubchem ID :	4645427
Synonyms :

Calculated chemistry of [ 27913-58-2 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.32
TPSA :	37.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0649 mg/ml ; 0.000224 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0876 mg/ml ; 0.000302 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0342 mg/ml ; 0.000118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.64

Safety of [ 27913-58-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 27913-58-2 ]

* 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 [ 27913-58-2 ]
Downstream synthetic route of [ 27913-58-2 ]

[ 27913-58-2 ] Synthesis Path-Upstream 1~6

1
[ 1821-12-1 ]
[ 27913-58-2 ]

Yield	Reaction Conditions	Operation in experiment
42%	With sulfuric acid; iodine; acetic acid; periodic acid In water at 70℃; for 19 h;	A mixture of 4-phenylbutanoic acid (20.0 g, 121.8 mmol), H₅IO₆ (5.56 g, 24.4 mmol), iodine (13.30 g, 52.4 mmol), 10 M H₂SO₄ (5.0 mL), water (36 mL) and acetic acid (166 mL) was heated at 70° C. for 19 h. The reaction mixture was cooled and evaporated to dryness. The residue was dissolved in EtOAc (300 mL) and washed with aqueous Na₂S₂O₃ (2200 mL), brine (2200 mL), dried over Na₂SO₄, filtered, and evaporated to leave a yellow solid. The crude product was precipitated from EtOAc/hexane at 0° C. to afford product as light yellow solid (15.0 g, 42percent). ¹H NMR (400 MHz, CDCl₃) δ 11.0 (brs, 1H), 7.61 (d, J=8.4 Hz, 2H), 6.95 (d, J=8.0 Hz, 2H), 2.63 (t, J=7.6 Hz, 2H), 2.38 (t, J=7.6 Hz, 2H).

Reference： [1] Mendeleev Communications, 2015, vol. 25, # 2, p. 111 - 113
[2] European Journal of Organic Chemistry, 2015, vol. 2015, # 27, p. 5919 - 5924
[3] Patent: US2018/66298, 2018, A1, . Location in patent: Paragraph 0172; 0173; 0174
[4] Journal of the American Chemical Society, 1943, vol. 65, p. 1273,1274
[5] Patent: US2348231, 1940, ,
[6] Patent: US2348231, 1940, ,

2
[ 1821-12-1 ]
[ 27913-58-2 ]

Reference： [1] Tetrahedron, 2004, vol. 60, # 32, p. 6945 - 6958
[2] Phytochemistry, 2013, vol. 96, p. 223 - 234

3
[ 124-38-9 ]
[ 1334204-41-9 ]
[ 27913-58-2 ]

Reference： [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 35, p. 8114 - 8117

4
[ 194146-02-6 ]
[ 27913-58-2 ]

Reference： [1] Journal of the American Chemical Society, 1948, vol. 70, p. 3177
[2] Journal of the American Chemical Society, 1942, vol. 64, p. 1436,1438

5
[ 591-50-4 ]
[ 27913-58-2 ]

Reference： [1] Journal of the American Chemical Society, 1948, vol. 70, p. 3177
[2] Journal of the American Chemical Society, 1942, vol. 64, p. 1436,1438

6
[ 589-87-7 ]
[ 27913-58-2 ]

Reference： [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 35, p. 8114 - 8117

[ 27913-58-2 ] Synthesis Path-Downstream 1~59

1
[ 64-17-5 ]
[ 27913-58-2 ]
[ 803739-27-7 ]

Reference： [1]Patent: US2348231,1940,

2
[ 194146-02-6 ]
[ 27913-58-2 ]

Reference： [1]Journal of the American Chemical Society,1948,vol. 70,p. 3177

3
[ 27913-58-2 ]
[ 530-62-1 ]
1-Imidazol-1-yl-4-(4-iodo-phenyl)-butan-1-one [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1982,vol. 25,p. 618 - 621

4
[ 27913-58-2 ]
4-(4-iodophenyl)butanoyl chloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride; at 65℃; for 2h;	4-(4-Iodophenyl)butanoic acid (3) (1.0g, 3.5mmol) was dissolved in SOCl2 (1.3mL, 17mmol) and reacted for 2h at 65C. Excess SOCl2 was evaporated under reduced pressure after the reaction. The resulting 4-(4-iodophenyl)butanoyl chloride was dissolved in a small volume of diethyl ether and slowly added to a solution of Na2CO3 (0.93g, 8.8mmol) and l-proline (0.40g, 3.5mmol) in water (6.6mL) at 0C under vigorous stirring. The mixture was stirred vigorously overnight at room temperature. The aqueous layer was washed with diethyl ether, then acidified using 2M HCl, and extracted three times with diethyl ether. The combined diethyl ether phases from the extractions were dried with anhydrous Na2SO4 and evaporated under reduced pressure yielding 4 (0.98g, 2.6mmol, 74%).

Reference： [1]Journal of medicinal chemistry,1996,vol. 39,p. 1220 - 1226
[2]European Journal of Medicinal Chemistry,2014,vol. 79,p. 436 - 445
[3]Journal of the American Chemical Society,2019,vol. 141,p. 19048 - 19057

5
[ 27913-58-2 ]
[ 3282-30-2 ]
[ 1027982-33-7 ]

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1026 - 1040

6
[ 27913-58-2 ]
[ 374590-35-9 ]

Reference： [1]Tetrahedron,2004,vol. 60,p. 6945 - 6958

7
[ 27913-58-2 ]
[ 756890-88-7 ]

Reference： [1]Tetrahedron,2004,vol. 60,p. 6945 - 6958

8
[ 27913-58-2 ]
[ 489474-52-4 ]

Reference： [1]Tetrahedron,2004,vol. 60,p. 6945 - 6958

9
[ 27913-58-2 ]
2-{<i>tert</i>-butoxycarbonyl-[4-(4-iodo-phenyl)-butyl]-amino}-3-hydroxy-propionic acid methyl ester [ No CAS ]

Reference： [1]Tetrahedron,2004,vol. 60,p. 6945 - 6958

10
[ 27913-58-2 ]
6,19-dicarbomethoxy-5,18-N,N-di-(tert-butyloxycarbonyl)-[7.7]paracyclophan-6,19-diene [ No CAS ]

Reference： [1]Tetrahedron,2004,vol. 60,p. 6945 - 6958

11
[ 27913-58-2 ]
[ 187827-22-1 ]

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1026 - 1040

12
[ 27913-58-2 ]
[ 187827-23-2 ]

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1026 - 1040

13
[ 27913-58-2 ]
[ 187827-19-6 ]

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1026 - 1040

14
[ 27913-58-2 ]
[ 187827-30-1 ]

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1026 - 1040

15
[ 27913-58-2 ]
[ 187827-25-4 ]

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1026 - 1040

16
[ 27913-58-2 ]
[ 187827-21-0 ]

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1026 - 1040

17
[ 27913-58-2 ]
[ 187827-27-6 ]

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1026 - 1040

18
[ 27913-58-2 ]
(2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbamoyl-propylcarbamoyl)-6-(4-thiophen-3-yl-phenyl)-hexanoic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1026 - 1040

19
[ 27913-58-2 ]
(2S,4R)-2-Butyl-4-[2-(4-cyclohept-2-enyl-phenyl)-ethyl]-pentanedioic acid 1-tert-butyl ester 5-(2-trimethylsilanyl-ethyl) ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1026 - 1040

20
[ 27913-58-2 ]
[ 187827-32-3 ]

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1026 - 1040

21
[ 27913-58-2 ]
4-(4-Iodo-phenyl)-butyric acid 3-(1H-imidazol-4-yl)-propyl ester [ No CAS ]

Reference： [1]Journal of medicinal chemistry,1996,vol. 39,p. 1220 - 1226

22
[ 27913-58-2 ]
[ 81484-23-3 ]

Reference： [1]Journal of Medicinal Chemistry,1982,vol. 25,p. 618 - 621

23
[ 591-50-4 ]
[ 27913-58-2 ]

Reference： [1]Journal of the American Chemical Society,1948,vol. 70,p. 3177

24
[ 27913-58-2 ]
[ 688798-44-9 ]

Yield	Reaction Conditions	Operation in experiment
100%	With borane-THF; In tetrahydrofuran; at 20℃; for 1.5h;	To an ice-cooled THF (20 mL) mixture of 4- (4-iodophenyl) butanoic acid (1) (2.90 g, 10.0 mmol) was added borane-tetrahydrofuran complex (20 mL, 1.0 M, 20 mmol) dropwise over 30 min. The resulting mixture was stirred for 1.5 hr at room temperature, and then quenched with a 1: 1 HOAc/MeOH (1 mL). The solvent was stripped, and the residue was then partitioned between EtOAc and water. The organic layer was separated, washed with saturated [NAHCO3] and brine, dried over [MGS04,] and evaporated to produce a quantitative yield of the crude alcohol as an oil. To a [CH2CL2] (12 mL) mixture of the crude alcohol (1.75 g, 6.3 mmol) was added [4-METHYLMORPHOLINE] N-oxide (1.11 g, 9.5), 4 [A] powdered molecular sieves (3 g), and tetrapropylammonium [PERRUTHENATE] ("TRAP", [0.] [11 G,] 0.3 mmol). The resulting slurry was stirred for 1 hr at room temperature. The crude material was purified on silica gel (eluting with 5-50% ethyl acetate in hexane) to afford 1.11 g (64% yield) of the desired aldehyde product (2) as an oil. LCMS : m/z = 257.0 (M+H- H20).
91.6%	With borane-THF; In tetrahydrofuran; at 20℃; for 3h;	2.5 g (8.6 mmol, 1 eq.) of 4-(4-Iodo-phenyl)-butyric acid was dispersed in 20 ml of THF, followed by slowly adding 15 ml of Borane-THF complex ( 1.0 M in THF, 17.2 mmol, 2 eq.) over 20 minutes, the resulting reaction solution was gradually clear and stirred at RT for 3 hours until TLC check to find no starting materials left. The reaction was quenched by MeOH and water to destroy excess BH3 and the desired product was extracted with EtOAc. After removal of solvent in vacuo, 2.2 g (7.88 mmol, 91.6% yield) of crude product 4-(4- Iodo-phenyl)-butan-l-ol was obtained as white oil, which was proved by 1H NMR and directly used for next step reaction.
	With borane-THF; In methanol; at 0℃; for 2h;	A solution of BORANE-TETRAHYDROFURAN (200M .) was added dropwise to a stirred solution of 4- (4-IODOPHENYL) butanoic acid (25g) at 0C under nitrogen. After 2h methanol (200MI) was added dropwise. And then the solvent was removed in vacuo. The residue was partitioned between ether and water and the organic phase was separated. The combined organic layers were dried (NA2SO4) and evaporated to give the title compound (23 g). LCMS RT = 3.34 min.

Reference： [1]Patent: WO2004/811,2003,A1 .Location in patent: Page 204
[2]Journal of Medicinal Chemistry,2019,vol. 62,p. 9450 - 9470
[3]Patent: WO2008/106204,2008,A1 .Location in patent: Page/Page column 120
[4]Patent: WO2004/39762,2004,A1 .Location in patent: Page 43
[5]Angewandte Chemie - International Edition,2015,vol. 54,p. 12777 - 12781
Angew. Chem.,2015,vol. 127,p. 12968 - 12972,5

25
[ 27913-58-2 ]
[ 73183-34-3 ]
[ 859169-88-3 ]

Yield	Reaction Conditions	Operation in experiment
95%	With potassium acetate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In dimethyl sulfoxide; at 100℃; for 18h;	4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoic acid: 4-(4-Iodophenyl)butanoic acid (40.0 mg, 0.130 mmol), 4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl(1,3,2-dioxaborolan-2-yl))-1,3,2-dioxaborolane (bis(pinocolato)diboron) (33.3 mg, 0.150 mmol), potassium acetate (54.1 mg, 0.550 mmol) and 1,1'-bis(diphenylphosphino)ferrocenedichloropalladium (5.60 mg, 5 mol %) in dimethylsulphoxide (1.50 mL) was heated at 100 C. for 18 h. The reaction mixture was concentrated in vacuo to leave a dark oil. The residue was diluted with EtOAc, filtered and the filtrate was concentrated in vacuo to leave the crude acid (38.0 mg, 95%). ESMS m/e: 291.2 (M-H)-.

Reference： [1]Patent: US2005/154022,2005,A1 .Location in patent: Page/Page column 13

26
[ 27913-58-2 ]
[ 756890-85-4 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; In methanol;	Step A: Preparation of methyl 4-(4-iodophenyl)-butyrate To a solution of 4-(p-iodophenyl)-butyric acid (45.0 g, 0.155 mol) in methanol (1.3 L), was added sulfuric acid (concentrated, 8.4 mL) dropwise and it was stirred at room temperature under nitrogen for 3 hours. The reaction mixture was concentrated on a rota-vapor, the residue was then partitioned between ethyl acetate (700 mL) and saturated sodium bicarbonate aqueous solution (500 mL). The organic phase was separated, washed with brine (2*200 mL), then dried over Na2SO4 and filtered. Evaporation of solvent gave the titled compound as an oil that was used in step B without further purification.

Reference： [1]Patent: US2004/102500,2004,A1

27
[ 27913-58-2 ]
[ 929-17-9 ]
[ 1023970-53-7 ]

Yield	Reaction Conditions	Operation in experiment
		Figure 1 shows possible building-block reagents, starting from which the compounds of the inventions may be synthesised. The carboxylic acid of compound 428 (obtainable from SIGMA, catalogue number 15634) was activated with one equivalent of EDC and 1.2 equivalents of NHS in DMSO for 4h at 30 0C prior to addition of ten equivalents of 7-aminoheptanoic acid and triethylamine. The reaction was stirred overnight at 30 C, to EPO <DP n="44"/>yield 428-aminoheptanoic acid. The product was purified by HPLC (see Example 21, General Methods) and analysed by mass-spectrometry.
		In one preparation, 428-aminoheptanoic acid: 10 mumol of 428 were stirred with 8 mumol of N-(3-dimethylaminopropyl)-N'-ethylcarbodiimide (EDC) and 10 mumol of N- hydroxysuccinimide (NHS) in 50 mul of DMSO for 3 hours at 30 0C followed by addition of 20 mumol of 7-aminoheptanoic acid (Bachem) in 100 mul of 1 M NaHCO3, pH 9. The reaction was allowed to stir overnight at 30 0C. After quenching of remaining reagents with excess of Trizma base the reaction was purified by HPLC and characterized by mass spectrometry.

Reference： [1]Patent: WO2008/53360,2008,A2 .Location in patent: Page/Page column 41-42
[2]Patent: WO2008/53360,2008,A2 .Location in patent: Page/Page column 41-42
[3]Angewandte Chemie - International Edition,2008,vol. 47,p. 3196 - 3201

28
[ 557-21-1 ]
[ 27913-58-2 ]
[ 31419-48-4 ]

Yield	Reaction Conditions	Operation in experiment
83%	tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl-formamide; at 120℃; for 2h;Inert atmosphere;	Preparation 43 4-(4-cyanophenyl)butanoic acid 4(4-iodophenyl)butanoic acid (0.5 g, 1.72mmol) was dissolved in DMF (5mL) and dicyanozinc (0.25g, 2.09mmol) and Pd(PPh3)4 (0.22g, 0.19mmol) were added. The mixture was heated under nitrogen atmosphere at 120C for 2h. The mixture was filtered through Decalite and washed with ethyl acetate and water. 2N NaOH was added and the organic layer separated. The aqueous phase was acidified with 5N HCl and extracted twice with ethyl acetate. This organic layer was washed with water, brine, dried over magnesium sulphate and concentrated to give an oil as the title compound. Yield=83%. LRMS: m/z 188 (M-H)- Retention time: 5.08min (Method B)

Reference： [1]Patent: EP2210890,2010,A1 .Location in patent: Page/Page column 35

29
[ 124-38-9 ]
[ 1334204-41-9 ]
[ 27913-58-2 ]

Reference： [1]Angewandte Chemie - International Edition,2011,vol. 50,p. 8114 - 8117

30
[ 589-87-7 ]
[ 27913-58-2 ]

Reference： [1]Angewandte Chemie - International Edition,2011,vol. 50,p. 8114 - 8117

31
1-allyl-4-iodobenzene [ No CAS ]
[ 27913-58-2 ]

Reference： [1]Angewandte Chemie - International Edition,2011,vol. 50,p. 8114 - 8117

32
[ 27913-58-2 ]
C₁₇H₂₅IN₂O₃*C₂HF₃O₂ [ No CAS ]

Reference： [1]Patent: WO2013/24035,2013,A1

33
[ 27913-58-2 ]
C₂₇H₃₈IN₃O₆ [ No CAS ]

Reference： [1]Patent: WO2013/24035,2013,A1

34
[ 27913-58-2 ]
C₂₂H₃₀IN₃O₄*C₂HF₃O₂ [ No CAS ]

Reference： [1]Patent: WO2013/24035,2013,A1

35
[ 27913-58-2 ]
C₃₃H₄₇IN₄O₉ [ No CAS ]

Reference： [1]Patent: WO2013/24035,2013,A1

36
[ 27913-58-2 ]
C₂₈H₃₉IN₄O₇*C₂HF₃O₂ [ No CAS ]

Reference： [1]Patent: WO2013/24035,2013,A1

37
[ 27913-58-2 ]
C₄₆H₅₄IN₁₁O₁₀ [ No CAS ]

Reference： [1]Patent: WO2013/24035,2013,A1

38
[ 27913-58-2 ]
C₄₀H₄₅IN₁₀O₉ [ No CAS ]

Reference： [1]Patent: WO2013/24035,2013,A1

39
[ 27913-58-2 ]
C₄₄H₅₅IN₁₄O₉ [ No CAS ]

Reference： [1]Patent: WO2013/24035,2013,A1

40
[ 27913-58-2 ]
C₄₆H₅₅⁽¹⁸⁾FIN₁₃O₁₃ [ No CAS ]

Reference： [1]Patent: WO2013/24035,2013,A1

41
[ 27913-58-2 ]
N-(tert-butoxycarbonyl)-lysine methyl ester [ No CAS ]
C₂₂H₃₃IN₂O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%		(g) 74-p-iodophenyl-butric acid (502 mg, 1.7 mmol, 1.07 eq. ) was dissolved in DMF (1.5 ml) and NEt3 (2 eq.). HBTU (751 mg, 1.98 mmol, 1.23 eq.) was added. The solution was stirred at 0 C for 1 h. The solution was added drop wise to Boc-Lys-OMe (428 mg, 1.6 ramol) in DMF (1.5 ml) and Et3 (2 eq.). The solution was stirred at 0 C for 4 h. The product was extracted with citric acid (1 M) and ethyl acetate/n-Hexane (9:1). The organic phase was rinsed with brine, dried over a2S04 and concentrated under reduced pressure. Purification was achieved by CC (SiC>2,MeOH/CH2Cl2 1:50) to give a clear oil. 653.5 mg (1.23 mmol, 75%). LC-MS [M+H]+ = 532.77 (calc. for C22H33IN2O5, 532.14). 1H-NMR (MeOH-d4) delta 7.59, 6.98, 4.09, 3.69, 3.15, 2.59, 2.29, 2.18, 1.88, 1.78/1.64, 1.51, 1.42 ppm

Reference： [1]Patent: WO2013/24035,2013,A1 .Location in patent: Page/Page column 73; 74

42
[ 27913-58-2 ]
[ 1609019-82-0 ]

Reference： [1]European Journal of Medicinal Chemistry,2014,vol. 79,p. 436 - 445

43
[ 27913-58-2 ]
[ 1609019-84-2 ]

Reference： [1]European Journal of Medicinal Chemistry,2014,vol. 79,p. 436 - 445

44
[ 27913-58-2 ]
[ 1609019-85-3 ]

Reference： [1]European Journal of Medicinal Chemistry,2014,vol. 79,p. 436 - 445

45
[ 27913-58-2 ]
[ 1609019-83-1 ]

Reference： [1]European Journal of Medicinal Chemistry,2014,vol. 79,p. 436 - 445

46
[ 27913-58-2 ]
[ 1609019-86-4 ]

Reference： [1]European Journal of Medicinal Chemistry,2014,vol. 79,p. 436 - 445

47
[ 27913-58-2 ]
tris[4-(ferrocenylethynyl)phenyl]boroxine [ No CAS ]
4-(4'-ferrocenylethynyl[1,1']biphenyl-4-yl)butanoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
47%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In water; N,N-dimethyl-formamide; at 60℃; for 12h;Inert atmosphere;	A mixtureof boroxine 11 (0.168 g, 0.18 mmol), iodoarene 14 (0.157 g, 0.54 mmol),potassium carbonate (0.193 g, 1.35 mmol), Pd(PPh3)4 (0.017 g, 0.015 mmol),DMF (10 ml) and 1 ml of water was stirred at 60 C for 12 h in argonpurge. After cooling to ambient temperature, the mixture was poured into a mixture of dichloromethane (25 ml) and water (25 ml) and acidifiedto pH 3 with conc. HCl. Organic layer was separated, water layer wasextracted with dichloromethane (3×20 ml). Combined organic extractswere thoroughly washed with water to remove DMF, dried over Na2SO4and evaporated to dryness. The residue was subjected to column chromatographyon silica gel. Using benzene two yellow bands were elutedand discarded. Subsequent elution with benzene-ethyl acetate (1 : 1)afforded acid 28 (0.115 g, 47%), mp 211-212 C. 1H NMR (DMSO-d6)d: 4.25 (m, 2 H + 5 H, C5H4, C5H5), 4.51 (m, 2 H, C5H4), 7.25 (m, 4 H,C6H4), 7.53 (m, 4 H, C6H4). 13C NMR (DMSO-d6) d: 29.70 (CH2CH2CH2),34.63 (CH2COOH), 34.63 (CH2C6H4), 85.66 and 88.98 (CC), 66.84(2 C, C5H4), 69.99 (C5H5), 71.42 (2 C, C5H4), 125.29, 125.71, 126.76,126.97, 129.00, 131.77, 138.28, 140.62 (Ar). MS (MALDI-TOF), m/z:448.114 [M+] (calc., m/z: 448.1126). Found (%): C, 75.16; H, 5.78. Calc.for C28H24O2Fe (%): C, 75.01; H, 5.39.

Reference： [1]Mendeleev Communications,2015,vol. 25,p. 111 - 113
[2]Mendeleev Communications,2015,vol. 25,p. 171 - 173

48
tris(4-ferrocenylphenyl)boroxine [ No CAS ]
[ 27913-58-2 ]
C₂₆H₂₄FeO₂ [ No CAS ]

Reference： [1]Mendeleev Communications,2015,vol. 25,p. 111 - 113

49
[ 6066-82-6 ]
[ 27913-58-2 ]
N-succinimidyl 4-(4’-iodophenyl)butanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
52%	With dicyclohexyl-carbodiimide; In dichloromethane; at 0 - 20℃;Inert atmosphere;	4-(p-Iodophenyl)butyric acid (580 mg, 2.0 mmol) and N-hydroxysuccinimide (345 mg, 3.0 mmol) were dissolved in CH2Cl2 (10 mL) and cooled to 0 C. under Ar. A solution of DCC (620 mg, 3.0 mmol) in CH2Cl2 (4 mL) was added dropwise over 10 min, and the reaction was warmed to rt and stirred overnight at rt. The reaction was filtered to remove the insoluble urea by-product, and the filter cake was washed with CH2Cl2. The organic fractions were combined and concentrated under reduced pressure, and the crude product was purified by silica chromatography (EtOAC:hexane=1:1) to give N-succinimidyl 4-(p-iodophenyl)butanoate as a white solid (400 mg, 52%). 1H NMR (500 MHz, CDCl3) delta 7.61 (d, 2H, J=8.2 Hz), 6.96 (d, 2H, J=8.2 Hz), 2.85 (br s, 4H), 2.68 (t, 2H, J=7.6 Hz), 2.60 (t, 2H, J=7.3 Hz), 2.04 (quint, 2H, J=7.4 Hz).
	With dicyclohexyl-carbodiimide; In dichloromethane; at 20℃; for 4h;	[0240] A flask was charged with <strong>[27913-58-2]4-<strong>[27913-58-2](p-iodophenyl)butyric acid</strong></strong> (600 mg, 2.07 mmol), DCC (427 mg, 2.07 mmol), and N-hydroxysuccinimide (238 mg, 2.07 mmol). Diehl or omethane (6 mL) was added, and the reaction stirred at room temperature for 4 h. Filtering the reaction mixture through a short celite pad, rinsing the pad with dichl or omethane (5 mL), and removing the solvent under vacuum provided crude 4- <strong>[27913-58-2](p-iodophenyl)butyric acid</strong> NHS ester. To this was added DMF (8 mL), 4- aminobutyric acid (525 mg, 5.19 mmol), and diisopropylethylamine (2 mL). The reaction was stirred at room temperature for 24 h, then loaded onto a 100 g Cl 8 Isco gold column. Eluting with 15% to 85% acetonitrile in water with 0.1% TFA provided 70 (560 mg, 1.49 mmol, 72% yield).

Reference： [1]Bioconjugate Chemistry,2016,vol. 27,p. 1614 - 1623
[2]Bioconjugate Chemistry,2019,vol. 30,p. 2038 - 2048
[3]Patent: US2017/368005,2017,A1 .Location in patent: Paragraph 0121
[4]European Journal of Organic Chemistry,2015,vol. 2015,p. 5919 - 5924
[5]Patent: WO2019/195384,2019,A1 .Location in patent: Paragraph 0240

50
[ 27913-58-2 ]
C₁₈H₂₀INO₈ [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2015,vol. 2015,p. 5919 - 5924

51
[ 27913-58-2 ]
[4-(4-((2,5-dioxopyrrolidin-1-yl)oxy)-4-oxobutyl)phenyl]-(4’-methoxyphenyl)iodonium trifluoromethanesulfonate [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2015,vol. 2015,p. 5919 - 5924

52
[ 27913-58-2 ]
C₁₇H₁₉IO₃S [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2015,vol. 54,p. 12777 - 12781
Angew. Chem.,2015,vol. 127,p. 12968 - 12972,5

53
[ 27913-58-2 ]
[ 1052138-83-6 ]

Reference： [1]Angewandte Chemie - International Edition,2015,vol. 54,p. 12777 - 12781
Angew. Chem.,2015,vol. 127,p. 12968 - 12972,5
[2]Patent: WO2008/106204,2008,A1

54
[ 27913-58-2 ]
8-((4-(4-azidobutyl)phenyl)-λ³-iodanylidene)-6,10-dioxaspiro[4.5]decane-7,9-dione [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2015,vol. 54,p. 12777 - 12781
Angew. Chem.,2015,vol. 127,p. 12968 - 12972,5

55
[ 27913-58-2 ]
AE<SUB>800</SUB> [ No CAS ]

Reference： [1]Bioconjugate Chemistry,2016,vol. 27,p. 1614 - 1623

56
[ 29022-11-5 ]
[ 68858-20-8 ]
[ 35661-60-0 ]
[ 35661-39-3 ]
[ 27913-58-2 ]
C₄₁H₃₉N₂O₃Pol [ No CAS ]
[ 84793-07-7 ]
[ 35661-40-6 ]
[ 71989-23-6 ]
[ 62-57-7 ]
[ 32926-43-5 ]
[ 166108-71-0 ]
Fmoc-Arg(pg)-OH [ No CAS ]
Fmoc-Trp(pg)-OH [ No CAS ]
Fmoc-Gln(pg)-OH [ No CAS ]
Fmoc-Tyr(pg)-OH [ No CAS ]
Fmoc-Ser(pg)-OH [ No CAS ]
Fmoc-Asp(pg)-OH [ No CAS ]
Fmoc-Thr(pg)-OH [ No CAS ]
H-Aib-EGTFTSDVSSYLEGQAAK(N^ε-{2-[2-(2-{2-[2-(2-{(S)-4-carboxy-4-[4-(4-iodophenyl)butyrylamino]butyrylamino}ethoxy)ethoxy]acetylamino}ethoxy)ethoxy]acetyl})-EFIAWLVRGRK(N^ε-{2-[2-(2-{2-[2-(2-{(S)-4-carboxy-4-[4-(4-iodophenyl)butyrylamino]butyrylamino}ethoxy)ethoxy]acetylamino}ethoxy)ethoxy]acetyl})-OH [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		SPPS method B refers to the synthesis of a protected peptidyl resin using Fmoc chemistry on a microwave based Liberty peptide synthesiser (CEM Corp., North Carolina). A suitable resin is a pre-loaded, low-load Wang resinavailable from Novabiochem (e.g. low load Fmoc-Lys(Mtt)-Wang resin, 0.35 mmol/g). Fmoc-deprotection was with 5percentpiperidine in NMP at up to 70 or 75°C. The coupling chemistry was DIC/HOAt in NMP. Amino acid/HOAt solutions (0.3M in NMP at a molar excess of 3-10 fold) were added to the resin followed by the same molar equivalent of DIC (0.75Min NMP). For example, the following amounts of 0.3M amino acid/HOAt solution were used per coupling for the followingscale reactions: Scale/ml, 0.10 mmol/2.5 ml, 0.25 mmol/5 ml, 1 mmol/15 ml. Coupling times and temperatures weregenerally 5 minutes at up to 70 or 75°C. Longer coupling times were used for larger scale reactions, for example 10min. Histidine amino acids were double coupled at 50°C, or quadruple coupled if the previous amino acid was stericallyhindered (e.g. Aib). Arginine amino acids were coupled at RT for 25 min then heated to 70 or 75°C for 5 min. Someamino acids such as but not limited to Aib, were "double coupled", meaning that after the first coupling (e.g. 5 min at75°C), the resin is drained and more reagents are added (amino acid, HOAt and DIC), and the mixture in heated again(e.g. 5 min at 75°C). When a chemical modification of a lysine side chain was desired, the lysine was incorporated asLys(Mtt). The Mtt group was removed by washing the resin with DCM and suspending the resin in neat (undiluted)hexafluoroisopropanol for 20 minutes followed by washing with DCM and NMP. The chemical modification of the lysinewas performed either by manual synthesis (see SPPS method D) or by one or more automated steps on the Libertypeptide synthesiser as described above, using suitably protected building blocks (see General methods), optionallyincluding a manual couplingPreparation method: SPPS method B, 8-(9-fluorenylmethyloxycarbonyl-amino)-3,6-dioxaoctanoic acid (commerciallyavailable from Iris Biotech), <strong>[27913-58-2]4-(4-iodophenyl)butyric acid</strong> (commercially available from Aldrich) and Fmoc-Glu-OtBu were coupled using SPPS method D.UPLC (method 04_A4_1): Rt = 8.54 minUPLC (method 01_A4_2): Rt = 10.23 minLCMS4: Rt = 2.4 min, m/z = 971 (m/5) 1213 (m/44) 1617 (m/3)

Reference： [1]Patent: EP3000482,2016,A1 .Location in patent: Paragraph 0223; 0306-0307

57
[ 27913-58-2 ]
C₃₇H₆₈N₇O₁₀Pol [ No CAS ]
C₄₇H₇₇IN₇O₁₁Pol [ No CAS ]

Reference： [1]Bioconjugate Chemistry,2017,vol. 28,p. 2372 - 2383

58
[ 1025796-31-9 ]
[ 27913-58-2 ]
C₃₄H₅₄IN₃O₈ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68%		(((S)-1-Carboxy-5-(4-(4-iodophenyl)butanamido)pentyl)carbamoyl)-L-glutamic acid (RPS-005) To a solution of 90 mg (185 mumol) EuK.3OtBu (1) in CH2Cl2 (5 mL) was added a solution of 4-(4-iodophenyl) butanoic acid (54 mg, 185 mumol) and EDC (34 mg, 221 mumol) in CH2Cl2 (5 mL). The mixture was stirred for 10 min, then DIPEA (38 muL, 221 mumol) was added and the reaction was stirred at rt for 4 h. The mixture was diluted with CH2Cl2 (10 mL) and washed with 1N HCl (10 mL), saturated NaHCO3 (10 mL), and brine (20 mL). The organic layer was dried over Na2SO4 and concentrated to afford the crude product. The crude product was purified by flash chromatography (0-100% EtOAc in hexane), and EuK-IPBA.3OtBu (4) was isolated as a white solid (96 mg, 68%). 1H NMR (500 MHz, CDCl3) delta 7.54 (d, 2H, J=8.1 Hz), 6.91 (d, 2H, J=8.1 Hz), 6.67 (m, 1H), 5.81 (d, 1H, J=8.1 Hz), 5.58 (d, 1H, J=7.7 Hz), 4.30 (m, 1H), 4.18 (m, 1H), 3.23 (m, 1H), 3.13 (m, 1H), 2.56 (t, 2H, J=7.6 Hz), 2.29 (m, 2H), 2.18 (t, 2H, J=7.4 Hz), 2.05 (m, 1H), 1.90 (m, 2H), 1.80 (m, 1H), 1.70 (m, 1H), 1.51-1.44 (m, 3H), 1.41 (s, 9H), 1.38 (s, 18H), 1.28 (m, 2H). ESI(+)=760.2 [M+H]+. Calculated mass: 759.3

Reference： [1]Patent: US2017/368005,2017,A1 .Location in patent: Paragraph 0111

59
[ 27913-58-2 ]
di-tert-butyl (((S)-5-amino-1-(tert-butoxy)-1-oxopentan-2-yl)carbamoyl)-L-glutamate [ No CAS ]
C₃₃H₅₂IN₃O₈ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
52%		To a stirred suspension of <strong>[27913-58-2]4-<strong>[27913-58-2](p-iodophenyl)butyric acid</strong></strong> (93 mg, 0.32 mmol) and HB11J (151 mg, 0.40 mmol) in CH2C12 (3 mE) was added a solution of NEt3 (56 pL, 0.40 mmol) in CH2C12 (4 mE), and the resulting mixture was stirred at it under Ar for 5 mm. Then a solution of EuO. 3OtBu (2) (150 mg, 0.32 mmol) in CH2C12 (3 mE) was added, and the reaction was stirred overnight at it. The solvent was evaporated under reduced pressure, and the crude product was purified by flash chromatography (100% hexane to 100% EtOAc over 12 mm). The product EuOIPBA.3OtBu (5) was isolated as a pale oil (125 mg; 52%). ?H NMR (500 MHz, CDC13) oe 7.59 (d, 2H, J=8.3 Hz), 6.95 (d, 2H, J=8.3 Hz), 6.28 (br s, 1H), 5.35 (d, 1H, J=8.2 Hz), 5.30 (d, 1H, J=7.9 Hz), 4.32 (m, 2H), 3.26 (m, 2H), 2.60 (t, 2H, J=7.7 Hz), 2.33 (m, 2H), 2.19 (t, 2H, J=7.5 Hz), 2.07 (m, 1H), 1.95 (quint, 2H, J=7.3 Hz), 1.83 (m, 1H), 1.75 (m, 1H),1.60 (m, 1H), 1.56 (m, 2H), 1.47 (s, 9H), 1.45 (s, 9H), 1.44 (s, 9H). ESI(+)=746.5 [M+H]. Calculated mass: 745.3

Reference： [1]Patent: US2017/368005,2017,A1 .Location in patent: Paragraph 0113

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[ CAS No. 27913-58-2 ]

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[ 27913-58-2 ] Synthesis Path-Upstream 1~6

[ 27913-58-2 ] Synthesis Path-Downstream 1~59

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Aryls

Carboxylic Acids

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