[ CAS No. 16078-30-1 ] {[proInfo.proName]}

Name: 16078-30-1|1-(Indolin-1-yl)ethanone|97%
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SKU: A279487
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Quality Control of [ 16078-30-1 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 16078-30-1 ]

Product Details of [ 16078-30-1 ]

CAS No. :	16078-30-1	MDL No. :	MFCD00022908
Formula :	C₁₀H₁₁NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RNTCWULFNYNFGI-UHFFFAOYSA-N
M.W :	161.20	Pubchem ID :	27673
Synonyms :

Calculated chemistry of [ 16078-30-1 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.44
TPSA :	20.31 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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	1.71 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	7.24 mg/ml ; 0.0449 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.397 mg/ml ; 0.00246 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

Safety of [ 16078-30-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 16078-30-1 ]

* 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 [ 16078-30-1 ]
Downstream synthetic route of [ 16078-30-1 ]

[ 16078-30-1 ] Synthesis Path-Upstream 1~12

1
[ 16078-30-1 ]
[ 5192-03-0 ]

Reference： [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1988, p. 624 - 627[2] Khimiya Geterotsiklicheskikh Soedinenii, 1988, vol. 24, # 6, p. 766 - 769

2
[ 16078-30-1 ]
[ 53330-94-2 ]

Reference： [1] Heterocycles, 1987, vol. 26, # 1, p. 61 - 64
[2] Bulletin de la Societe Chimique de France, 1982, vol. 2, # 7/8, p. 249 - 256
[3] Zhurnal Obshchei Khimii, 1959, vol. 29, p. 2875,2880; engl. Ausg. S. 2835, 2840

3
[ 16078-30-1 ]
[ 22190-33-6 ]

Reference： [1] Patent: US2011/98311, 2011, A1,
[2] Patent: US2012/309758, 2012, A1,
[3] Patent: US2012/309758, 2012, A1,
[4] Patent: US2015/231142, 2015, A1,
[5] Patent: CN106432040, 2017, A,
[6] Patent: CN106966950, 2017, A,

4
[ 16078-30-1 ]
[ 16078-34-5 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 17, p. 4533 - 4537
[2] Bulletin de la Societe Chimique de France, 1982, vol. 2, # 7/8, p. 249 - 256
[3] Zhurnal Obshchei Khimii, 1959, vol. 29, p. 2875,2880; engl. Ausg. S. 2835, 2840

5
[ 16078-30-1 ]
[ 16078-34-5 ]
[ 16078-35-6 ]
[ 104019-19-4 ]

Reference： [1] Heterocycles, 1987, vol. 26, # 1, p. 61 - 64

6
[ 16078-30-1 ]
[ 75-36-5 ]
[ 16078-34-5 ]
[ 147265-76-7 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992, # 24, p. 3401 - 3406

7
[ 16078-30-1 ]
[ 67-64-1 ]
[ 16078-34-5 ]
[ 16078-35-6 ]
[ 104019-19-4 ]

Reference： [1] Heterocycles, 1987, vol. 26, # 1, p. 61 - 64
[2] Heterocycles, 1987, vol. 26, # 1, p. 61 - 64

8
[ 16078-30-1 ]
[ 32692-19-6 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 2000, vol. 48, # 6, p. 817 - 827
[2] Journal of Organic Chemistry, 1955, vol. 20, p. 1538,1541
[3] Chemical Communications, 2017, vol. 53, # 82, p. 11368 - 11371
[4] Patent: WO2009/109999, 2009, A1,

9
[ 16078-30-1 ]
[ 4770-32-5 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 21, p. 4708 - 4712
[2] Patent: WO2016/168682, 2016, A2,

10
[ 16078-30-1 ]
[ 80166-90-1 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 2000, vol. 48, # 6, p. 817 - 827
[2] Organic and Biomolecular Chemistry, 2016, vol. 14, # 47, p. 11244 - 11249

11
[ 16078-30-1 ]
[ 141452-01-9 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1993, vol. 30, # 4, p. 1133 - 1136

12
[ 16078-30-1 ]
[ 873055-33-5 ]

Reference： [1] Patent: US2011/98311, 2011, A1,
[2] Patent: US2012/309758, 2012, A1,
[3] Patent: US2015/231142, 2015, A1,

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Yield	Reaction Conditions	Operation in experiment
96%	With bromine; In acetic acid;	1-(5-Bromo-2,3-dihydro-indol-1-yl)-ethanone To a solution of 1-(2,3-dihydro-indol-1-yl)-ethanone (58.0 g, 0.36 mol) in acetic acid (3000 mL) was added Br2 (87.0 g, 0.54 mol) at 10 C. The mixture was stirred at room temperature for 4 h. The precipitate was collected via filtration to give crude 1-(5-bromo-2,3-dihydro-indol-1-yl)-ethanone (100 g, 96%), which was used directly in the next step.
95.64%	With hydrogen bromide; dihydrogen peroxide; In dichloromethane; at 20℃;Green chemistry;	A) A mixture of 23 g (0.14 mol) of N-acetylindoline and 23.63 g (0.14 mol) of 48% hydrobromide and 260 g of dichloromethane were charged into a reaction flask and stirred uniformly to obtain a reaction mixture E; B) The reaction mixture was cooled to 20 C and 15.87 g of 30% hydrogen peroxide was added dropwise to give the mixture F; C) The mixture F was neutralized with 60 g of a saturated aqueous solution of sodium bisulfite until the red color in the reaction solution completely disappeared and the organic phase G and the aqueous phase H were obtained; D) organic phase G water washing, water volume of 200g; E) The organic phase G obtained in step (d) recovered the dichloromethane solvent to obtain 32.79 g of N-acetyl-5-bromoindoline product, the yield was 95.64%, the product liquid chromatography purity was ?99%
94%	With bromine; acetic acid; for 0.5h;	To a solution of 2 (2.00 g, 12.4 mmol) in glacial acetic acid (13 mL) was added liquid bromine (0.61 mL) dropwise while stirring. The solution turned from dark brown to orange/yellow upon stirring. After thirty minutes (or when finished as determined by TLC), the reaction was quenched by pouring it into water with stirring. A gold colored solid remained. The heterogeneous mixture was filtered through a Buchner funnel and dried via high vacuum to obtain the desired mono 5-bromo substituted N-acetyl indoline as a light brown solid (94% yield).

80%	With bromine; In 1,2-dichloro-ethane; at 0 - 10℃;	After dissolving 30 mol of N-acetylindoline compound 3 in 50 m? of 1,2-dichloroethane, 35 mol of bromine was added thereto and the mixture was reacted at 0 C to 10 C until disappearance of the starting material and washing with aqueous sodium bisulfite , Washed with water, concentrated and crystallized, dried to give compound 4, yield 80%, product purity 91%.
70.7% by weight	With sodium hydroxide; bromine; sodium hydrogensulfite; In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; acetic acid;	To N-acetylindoline, 116.6 g (0.724 mol) in a 1000 ml 3 neck flash fitted with overhead stirrer, thermometer and gas inlet (to a sodium hydroxide trap) in 150 ml acetic acid was added bromine, 32.25 ml (0.68 mol) over a period of 30 minutes. The mixture was kept at 30 C. with ice bath cooling. When addition was complete, the yellow suspension was slowly poured into one liter of ice water and solid sodium bisulfite was added to destroy any residual bromine. The resulting slightly off white solid was filtered and washed several times with water and allowed to dry overnight. The resulting solid was recrystallized from 800 ml of methanol to give 122.86 g (70.7% by weight yield) of 5-bromo-N-acetylindoline.
	With bromine; In acetic acid; at 10 - 20℃; for 4h;	To a solution of 1-(2,3-dihydro-indol-1-yl)-ethanone (58.0 g, 0.36 mol) in acetic acid (3000 mL) was added Br2 (87.0 g, 0.54 mol) at 10 C. The mixture was stirred at room temperature for 4 h. The precipitate was collected via filtration to give crude 1-(5-bromo-2,3-dihydro-indol-1-yl)-ethanone (100 g, 96%), which was used directly in the next step
	With bromine; acetic acid; at 10 - 20℃; for 4h;	To a solution of 1-(2,3-dihydro-indol-1-yl)-ethanone (58.0 g, 0.36 mol) in acetic acid (3000 mL) was added Br2 (87.0 g, 0.54 mol) at 10 C. The mixture was stirred at room temperature for 4 h. The precipitate was collected via filtration to give crude 1-(5-bromo-2,3-dihydro-indol-1-yl)-ethanone (100 g, 96%), which was used directly in the next step.
	With N-Bromosuccinimide; at 20℃; for 1.5h;	General procedure: N-Bromosuccinimide was added (1.1 equiv) and the resultingreaction mixture was stirred at r.t. for 90 min. Water was added, andthe aqueous layer was extracted with CH2Cl2. The combined organiclayer was dried over Na2SO4 and concentrated under reduced pressureto afford the crude brominated acyl indoline which was used in the nextstep without further purification. The corresponding brominated acylindoline (1 eq) was dissolved in abs. N,N-dimethylformamide (4 mL/mmol), Copper(I)cyanide (2.5 eq) and copper(I)iodide (0.1 eq) wereadded, and the resulting reaction mixture was stirred under refluxconditions for 4 d. After cooling to r.t. ethylacetate and water wereadded, and the aqueous layer was extracted with ethyl acetate. Thecombined organic layer was dried over Na2SO4 and concentrated underreduced pressure. The remaining residue was purified via columnchromatography (heptane/EtOAc, gradient 10:0 to 1:1) to afford thedesired acylated cyano indoline.

Yield	Reaction Conditions	Operation in experiment
89%	With Iron(III) nitrate nonahydrate; In acetonitrile; at 40℃; for 5h;Sealed tube;	The tubular reactor is sequentially added in the acetyl indole (48.3 mg, 0.3 mmol), nine water nitric acid iron (60.5 mg, 50 muM %), directly under the air sealing, then in acetonitrile (3 ml) as the solvent under the conditions of heating to 40 C reaction 5 h. TLC monitoring after the reaction is complete, the product of the purification method for the chromatographic separation, separation yield 89%.
89%	With Iron(III) nitrate nonahydrate; In acetonitrile; at 40℃; for 5h;Schlenk technique;	N-acetylindoline 1a (0.3 mmol), Fe(NO3)39H2O (60.5 mg, 0.15 mmol), in CH3CN (3mL or 6mL) were added to a 25 mL oven-dried Schlenk tube equipped with a magnetic stirred bar. The reaction was then stirred at 40 C without charging with inert gas. The reaction was monitored using TLC and stopped at the desired time. Then, the solvent was evaporated to dryness in vacuo. The residual was separated on a silica gel column with petroleum ether and ethyl acetate as the eluent to give desired product 2a as a brown yellow solid (55.3 mg, 89% yield): 1H NMR (400 MHz, CDCl3): d 8.29 (d, J9.0 Hz, 1H), 8.12 (d, J9.0 Hz, 1H), 8.04 (s, 1H), 4.20 (t, J8.6 Hz, 2H), 3.30 (t, J8.7 Hz, 2H), 2.29 (s, 3H). 13C NMR (100 MHz, CDCl3): d 169.67, 148.43, 143.65, 132.47, 124.83, 120.40, 116.29, 49.56, 27.48, 24.42. HRMS (ESI-Orbitrap): m/z [MNa] calcd for C10H10N2O3Na 229.0584, found 229.0581.
85%	With tert.-butylnitrite; copper(II) nitrate trihydrate; In acetonitrile; at 20℃; for 2h;	General procedure: To the reactor, N-acetylporphyrin (32.2 mg, 0.2 mmol) represented by Formula 1a was sequentially added,Cu(NO3)2·3H2O (5 mol%, 0.01 mol), tert-butyl nitrite (4 equiv, 0.4 mmol) and acetonitrile (2 mL),The reaction mixture was then stirred under an air atmosphere at room temperature for 2 hours.The reaction was monitored by TLC, then the reaction mixture was filtered and concentrated.The obtained residue was separated by column chromatography (ethyl acetate / petroleum ether as eluting solvent,Purification by volume ratio 1:3) gave the target product N-acetyl-5-nitroporphyrin (17.3 mg, yield 84%) of formula 2a.

81.31%	With nitric acid; In water; acetic acid; at 0 - 20℃;	To a stirred solution of N-acetyl indoline ( 5 g , 31mmol) in acetic acid ( 50 ml), cone, nitric acid (2.6 ml ) was added drop wise at 0 0C .The reaction mixture was stirred at room temperature for Ih. Reaction mixture was carefully added in to cold water ( 80 ml ) and precipitate was filtered and dried to afford yellow solid ( 5.2 g , 81.31% ). MS = m/z 206.
70%	With potassium nitrate; trifluoroacetic acid; at 5 - 10℃; for 4h;	To a solution of l-(2,3-dihydroindol-l-yl)ethanone (20 g, 124.07 mmol) in TFA (400 mL) was added a solution of KN03 (12.54 g, 124.07 mmol, 1.00 Eq) in TFA (50 mL) drop- wise at 5-10C during 1 hr. The mixture was stirred for 3 hr at the same temperature. The reaction mixture was poured over ice-water (500 ml) and filtered. The residue was washed with EtOH (100 ml) to provide the title compound (18 g, 70% yield) as a yellow solid. lH NMR (CDCI3, 400 MHz) delta 8.31 (d, J=8.8 Hz, 1 H), 8.14 (m, 1 H), 8.05 (s, 1 H), 4.20 (t, 2 H), 3.30 (t, 2 H), 2.29 (s, 3 H).

[ CAS No. 16078-30-1 ] {[proInfo.proName]}

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