[ CAS No. 885272-46-8 ] {[proInfo.proName]}

Name: 885272-46-8|tert-Butyl 4-bromoindoline-1-carboxylate|97%
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SKU: A131483
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Quality Control of [ 885272-46-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 885272-46-8 ]

SDS Specification

Alternatived Products of [ 885272-46-8 ]

Product Details of [ 885272-46-8 ]

CAS No. :	885272-46-8	MDL No. :	MFCD08059277
Formula :	C₁₃H₁₆BrNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUZIJTYKDFFQDJ-UHFFFAOYSA-N
M.W :	298.18	Pubchem ID :	51650745
Synonyms :

Calculated chemistry of [ 885272-46-8 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.08
TPSA :	29.54 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.89
Solubility :	0.0386 mg/ml ; 0.00013 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.061 mg/ml ; 0.000204 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0281 mg/ml ; 0.0000942 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.56

Safety of [ 885272-46-8 ]

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 [ 885272-46-8 ]

* 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 [ 885272-46-8 ]
Downstream synthetic route of [ 885272-46-8 ]

[ 885272-46-8 ] Synthesis Path-Upstream 1~2

1
[ 24424-99-5 ]
[ 86626-38-2 ]
[ 885272-46-8 ]

Yield	Reaction Conditions	Operation in experiment
74%	at 20℃;	A mixture of above obtained 4-bromoindoline (759 mg, 3.81 mmol), and (Boc)₂0 (976 mg, 4.48 mmol) in MeCN (8 mL) was stirred at room temperature overnight. After evaporated, the residue was dissolved in ethyl acetate (40 mL), washed with water (3 x 20 mL) and brine (1 x 20 mL). The organic layer was concentrated and purified by column chromatography on silica gel (petroleum ether) to give 0601-177(840 mg, 74percent>) as a white solid. 1H-NMR (400 MHz. DMSO-<3/4) δ 1.50 (s, 9H), 3.02 (t, J= 8.8 Hz, 2H), 3.94 (t, J = 8.8 Hz, 2H), 7.12 (m, 2H), 7.56 (m, 1H).
74%	at 20℃;	A mixture of above obtained 4-bromoindoline (759 mg, 3.81 mmol), and (Boc)₂O (976 mg, 4.48 mmol) in MeCN (8 mL) was stirred at room temperature overnight. After evaporated, the residue was dissolved in ethyl acetate (40 mL), washed with water (3×20 mL) and brine (1×20 mL). The organic layer was concentrated and purified by column chromatography on silica gel (petroleum ether) to give 0601-177 (840 mg, 74percent) as a white solid. ¹H-NMR (400 MHz. DMSO-d₆) δ 1.50 (s, 9H), 3.02 (t, J=8.8 Hz, 2H), 3.94 (t, J=8.8 Hz, 2H), 7.12 (m, 2H), 7.56 (m, 1H).
74%	at 20℃;	Obtained above in MeCN (8mL) 4- bromo-indoline (759mg, 3.81mmol) and the mixture of (Boc) 2O (976mg, 4.48mmol) was stirred at room temperature overnight. After evaporation, the residue was dissolved in ethyl acetate (40 mL), washed with water (3 × 20 mL) and brine (1x20mL). The organic layer was concentrated and purified by column chromatography on silica gel (petroleum ether) to give 0601-177 as a white solid (840 mg, 74percent).

62.5%

With dmap In dichloromethane at 20℃; for 48 h;

To a solution of 4-bromoindoline (12.2 g, 61.6 mmol) in dichloromethane (200 mL) was added Boc₂0 (14.8 g, 67.8 mmol) and DMAP (0.75 g, 6.16 mmol). The mixture was stirred at room temperature for 48 h and then evaporated. The residue was purified by silica gel column chromatography with EtOAc in hexanes (0 to 10percent gradient) to provide the title compound (11.5 g, 62.5percent). 1H NMR (CDC1₃) δ: 7.80 (br. s, 1H), 6.98-7.12 (m, 2H), 4.00 (t, J=8.7 Hz, 2H), 3.08 (t, J=8.7 Hz, 2H), 1.50-1.66 (s, 9H).

Reference： [1] Patent: WO2011/130628, 2011, A1, . Location in patent: Page/Page column 225
[2] Patent: US2013/102595, 2013, A1, . Location in patent: Paragraph 0566
[3] Patent: JP2015/187145, 2015, A, . Location in patent: Paragraph 0481
[4] Patent: WO2016/25933, 2016, A2, . Location in patent: Page/Page column 185

2
[ 99365-48-7 ]
[ 885272-46-8 ]

Reference： [1] Patent: WO2011/130628, 2011, A1,
[2] Patent: JP2015/187145, 2015, A,
[3] Patent: US2013/102595, 2013, A1,

[ 885272-46-8 ] Synthesis Path-Downstream 1~9

1
[ 24424-99-5 ]
[ 86626-38-2 ]
[ 885272-46-8 ]

Yield	Reaction Conditions	Operation in experiment
74%	In acetonitrile; at 20℃;	A mixture of above obtained 4-bromoindoline (759 mg, 3.81 mmol), and (Boc)20 (976 mg, 4.48 mmol) in MeCN (8 mL) was stirred at room temperature overnight. After evaporated, the residue was dissolved in ethyl acetate (40 mL), washed with water (3 x 20 mL) and brine (1 x 20 mL). The organic layer was concentrated and purified by column chromatography on silica gel (petroleum ether) to give 0601-177(840 mg, 74%>) as a white solid. 1H-NMR (400 MHz. DMSO-<¾) delta 1.50 (s, 9H), 3.02 (t, J= 8.8 Hz, 2H), 3.94 (t, J = 8.8 Hz, 2H), 7.12 (m, 2H), 7.56 (m, 1H).
74%	In acetonitrile; at 20℃;	A mixture of above obtained 4-bromoindoline (759 mg, 3.81 mmol), and (Boc)2O (976 mg, 4.48 mmol) in MeCN (8 mL) was stirred at room temperature overnight. After evaporated, the residue was dissolved in ethyl acetate (40 mL), washed with water (3×20 mL) and brine (1×20 mL). The organic layer was concentrated and purified by column chromatography on silica gel (petroleum ether) to give 0601-177 (840 mg, 74%) as a white solid. 1H-NMR (400 MHz. DMSO-d6) delta 1.50 (s, 9H), 3.02 (t, J=8.8 Hz, 2H), 3.94 (t, J=8.8 Hz, 2H), 7.12 (m, 2H), 7.56 (m, 1H).
74%	In acetonitrile; at 20℃;	Obtained above in MeCN (8mL) 4- bromo-indoline (759mg, 3.81mmol) and the mixture of (Boc) 2O (976mg, 4.48mmol) was stirred at room temperature overnight. After evaporation, the residue was dissolved in ethyl acetate (40 mL), washed with water (3 × 20 mL) and brine (1x20mL). The organic layer was concentrated and purified by column chromatography on silica gel (petroleum ether) to give 0601-177 as a white solid (840 mg, 74%).

62.5%

With dmap; In dichloromethane; at 20℃; for 48.0h;

To a solution of 4-bromoindoline (12.2 g, 61.6 mmol) in dichloromethane (200 mL) was added Boc20 (14.8 g, 67.8 mmol) and DMAP (0.75 g, 6.16 mmol). The mixture was stirred at room temperature for 48 h and then evaporated. The residue was purified by silica gel column chromatography with EtOAc in hexanes (0 to 10% gradient) to provide the title compound (11.5 g, 62.5%). 1H NMR (CDC13) delta: 7.80 (br. s, 1H), 6.98-7.12 (m, 2H), 4.00 (t, J=8.7 Hz, 2H), 3.08 (t, J=8.7 Hz, 2H), 1.50-1.66 (s, 9H).

Reference： [1]Patent: WO2011/130628,2011,A1 .Location in patent: Page/Page column 225
[2]Patent: US2013/102595,2013,A1 .Location in patent: Paragraph 0566
[3]Patent: JP2015/187145,2015,A .Location in patent: Paragraph 0481
[4]Patent: WO2016/25933,2016,A2 .Location in patent: Page/Page column 185

2
[ 99365-48-7 ]
[ 885272-46-8 ]

Reference： [1]Patent: WO2011/130628,2011,A1
[2]Patent: JP2015/187145,2015,A
[3]Patent: US2013/102595,2013,A1

3
[ 885272-46-8 ]
tert-butyl 4-(3-hydroxypropyl)indoline-1-carboxylate [ No CAS ]

Reference： [1]Patent: WO2016/25933,2016,A2

4
[ 885272-46-8 ]
tert-butyl 4-(3-((tert-butyldimethylsilyl)oxy)propyl)indoline-1-carboxylate [ No CAS ]

Reference： [1]Patent: WO2016/25933,2016,A2

5
[ 885272-46-8 ]
tert-butyl 5-bromo-4-(3-((tert-butyldimethylsilyl)oxy)propyl)indoline-1-carboxylate [ No CAS ]

Reference： [1]Patent: WO2016/25933,2016,A2

6
[ 885272-46-8 ]
tert-butyl 4-(3-((tert-butyldimethylsilyl)oxy)propyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indoline-1-carboxylate [ No CAS ]

Reference： [1]Patent: WO2016/25933,2016,A2

7
[ 885272-46-8 ]
[ 24850-33-7 ]
tert-butyl 4-allylindoline-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68%	With tetrakis(triphenylphosphine) palladium(0); In toluene; at 100℃;Inert atmosphere;	A mixture of the product of Step 1 (1.5 g, 5.0 mmol), allyltributylstannane (2.48 g, 7.5 mmol) and Pd(PPh3)4 (0.58 g, 0.5 mmol) in toluene (20 mL) was stirred at 100 C overnight under a nitrogen atmosphere. The mixture was loaded directly to a silica gel loading cartridge and purified by silica gel column chromatography with EtOAc in hexanes (0 to 10% gradient) to give the title compound (0.88 g, 68%). 1H NMR (CDC13) delta: 7.76 (br. s, 1H), 7.15 (t, J=7.7 Hz, 1H), 6.80 (d, J=7.6 Hz, 1H), 5.88- 5.98 (m, 1H), 5.01-5.11 (m, 2H), 3.93-4.09 (m, 2H), 3.32 (d, J=6.3 Hz, 2H), 3.04 (t, J=8.7 Hz, 2H), 1.57 (s, 9H).

Reference： [1]Patent: WO2016/25933,2016,A2 .Location in patent: Page/Page column 185

8
[ 885272-46-8 ]
2-[2-(4-ethynylphenoxy)ethoxy]tetrahydropyran [ No CAS ]
tert-butyl 4-((4-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)phenyl)ethynyl)indoline-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73%		A solution of <strong>[885272-46-8]tert-butyl 4-bromoindoline-1-carboxylate</strong> (0.50g),bis(triphenylphosphine)palladium(II) dichioride (0.24 g), copper iodide (64 mg),triphenyiphosphine (0.18 g), hexamethyldisilazane (0.52 mL) and triethylamine (1.7 g) in DMF (8.4 mL) was evacuated and backfilied with nitrogen three times. The mixture was stirred for 10 minutes at 110 C. 2-[2-(4-Ethynylphenoxy)ethoxyjtetrahydropyran (0.83 g) was added into the mixture. The reaction mixture was stirred for 5 hours at 110 C and overnight at room temperature, quenched with water and extracted with EtOAc. The organiclayer was washed with water twice, dried over MgSO4, filtered and concentrated in vacuo. The residue was charged onto ISOLUTE HM-N and purified with OH-type silica gel column chromatography (3-100 % EtOAc in n-hexane) to give the title compound (0.57 g, 73 % yield) as a colorless solid.?H NMR (600 MHz, CHLOROFORM-d)6 ppm 1.50- 1.67(m, 13 H), 1.71 - 1.79(m, I H),1.81 - 1.89 (m, I H), 3.18 -3.25 (m, 2 H), 3.51 -3.57 (m,1H), 3.80-3.86 (m, I H), 3.87-3.93 (m, 1 H), 3.96 - 4.10 (m, 3 H), 4.13 - 4.23 (m, 2 H), 4.68 - 4.74 (m, 1 H), 6.89 - 6.94 (m,2 H), 7.05 - 7.17 (m, 2 H), 7.26 - 7.27 (m, 1 H), 7.40 - 7.48 (m, 2 H).

Reference： [1]Patent: WO2018/216823,2018,A1 .Location in patent: Page/Page column 57

9
[ 5350-57-2 ]
[ 885272-46-8 ]
tert-butyl 4-(2-(diphenylmethylene)hydrazinyl)indoline-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65.8%	With palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate; In 1,4-dioxane; at 20 - 100℃; for 16.0h;Inert atmosphere;	To a solution <strong>[885272-46-8]tert-butyl 4-bromoindoline-1-carboxylate</strong> (1.0 g, 3.354 mmol) and benzophenone hydrazone (0.658 g, 3.354 mmol) in 1,4-dioxane (15 mL) at room temperature under nitrogen, BINAP (209 mg, 0.335 mmol), palladium (II) acetate (75 mg, 0.335 mmol) and sodium t-butoxide (967 mg, 10.061 mmol) were added and the mixture was heated at 100 C. for 16 h. The resultant mixture was cooled to room temperature, filtered and the filtrate concentrated under reduced pressure to give the crude product, which was purified by flash chromatography (SiO2, heptane-ethyl acetate gradient). Pure fractions were combined and concentrated. The resultant solids were dried under reduce pressure to afford tert-butyl 4-(2-(diphenylmethylene)hydrazinyl)indoline-1-carboxylate, cpd 130a (912 mg, 65.8% yield). MS m/z 414.1 (M+H)+.

Reference： [1]Patent: US2019/381019,2019,A1 .Location in patent: Paragraph 1150-1152

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Ghs Precautionary Statements

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
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. 885272-46-8 ] {[proInfo.proName]}

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[ 885272-46-8 ] Synthesis Path-Upstream 1~2

[ 885272-46-8 ] Synthesis Path-Downstream 1~9

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Bromides

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Indolines

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[ 885272-46-8 ]

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[ 885272-46-8 ]