[ CAS No. 58142-46-4 ] {[proInfo.proName]}

Name: 58142-46-4|4-Bromo-5-nitroisoquinoline|97%
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Quality Control of [ 58142-46-4 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 58142-46-4 ]

Product Details of [ 58142-46-4 ]

CAS No. :	58142-46-4	MDL No. :	MFCD00234471
Formula :	C₉H₅BrN₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JAYGEXFKJUWRML-UHFFFAOYSA-N
M.W :	253.05	Pubchem ID :	271280
Synonyms :

Calculated chemistry of [ 58142-46-4 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.27
TPSA :	58.71 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0761 mg/ml ; 0.000301 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0795 mg/ml ; 0.000314 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0292 mg/ml ; 0.000115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.01

Safety of [ 58142-46-4 ]

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 [ 58142-46-4 ]

* 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 [ 58142-46-4 ]
Downstream synthetic route of [ 58142-46-4 ]

[ 58142-46-4 ] Synthesis Path-Upstream 1~6

1
[ 1532-97-4 ]
[ 58142-46-4 ]

Yield	Reaction Conditions	Operation in experiment
89%	at 0 - 20℃; for 1 h;	4-Bromo-5-nitroisoquinoline (11). Potassium nitrate (5.34 g; 0.052 mol) was added to 20 mL of concentrated sulfuric acid and slowly dissolved by careful heating. The resulting solution was added dropwise to a solution of 4-bromoisoquinoline (10 g, 0.048 mol) dissolved in 40 mL of the same acid at O0C. After removal of the cooling bath, the solution was stirred for one hour at room temperature. The reaction mixture was then poured onto crushed ice (400 g) and made basic with ammonium hydroxide. The resulting yellow precipitate was collected by filtration and the filtrate was extracted with diethyl ether (3 x 500 mL), dried (Na2SO4), and concentrated to give a yellow solid that was combined with the initial precipitate. Recrystallization from methanol gave 12.1 g (89percent) of 11 as slightly yellow crystals
89%	With potassium nitrate In sulfuric acid at 0 - 20℃; for 1 h;	Potassium nitrate (5.34 g; 0.052 mol) was added to 20 mL of concentrated sulfuric acid and slowly dissolved by careful heating. The resulting solution was added dropwise to a solution of 4-bromoisoquinoline (10 g, 0.048 mol) dissolved in 40 mL of the same acid at 0° C. After removal of the cooling bath, the solution was stirred for one hour at room temperature. The reaction mixture was then poured onto crushed ice (400 g) and made basic with ammonium hydroxide. The resulting yellow precipitate was collected by filtration and the filtrate was extracted with diethyl ether (3*500 μL), dried (Na₂SO₄), and concentrated to give a yellow solid that was combined with the initial precipitate. Recrystallization from methanol gave 12.1 g (89percent) of 11 as slightly yellow crystals: mp 172-174° C.; ¹H NMR (300 MHz, CDCl₃) δ 9.27 (s, 1H); 8.87 (s, 1H); 8.21 (dd, 1H, J=6.6, 1.2 Hz); 7.96 (dd, 1H, J=6.6, 1.2 Hz); 7.73 (t, 1H, J=7.5 Hz); CIMS m/z 253 (M+H⁺, 100percent); 255 (M+H⁺+2, 100percent); Anal. Calc'd for C₉H₅BrN₂O₂: C, 42.72; H, 1.99; N, 11.07. Found: C, 42.59; H, 1.76; N, 10.87.

Reference： [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 6, p. 1403 - 1412
[2] Patent: WO2006/12640, 2006, A2, . Location in patent: Page/Page column 43
[3] Patent: US2007/155720, 2007, A1, . Location in patent: Page/Page column 20
[4] Patent: US2002/132827, 2002, A1,
[5] Patent: US6413977, 2002, B1,
[6] Patent: US2005/20623, 2005, A1, . Location in patent: Page 115
[7] Patent: US2005/96310, 2005, A1, . Location in patent: Page/Page column 58
[8] Patent: WO2006/57270, 2006, A1, . Location in patent: Page/Page column 194
[9] Patent: US2006/247266, 2006, A1, . Location in patent: Page/Page column 73-74
[10] Patent: US3930837, 1976, A,

2
[ 607-32-9 ]
[ 58142-46-4 ]

Reference： [1] Monatshefte fuer Chemie, 1893, vol. 14, p. 146

3
[ 119-65-3 ]
[ 58142-46-4 ]

Reference： [1] Journal fuer Praktische Chemie (Leipzig), 1891, vol. <2> 43, p. 199

4
[ 21364-46-5 ]
[ 58142-46-4 ]

Reference： [1] Journal fuer Praktische Chemie (Leipzig), 1891, vol. <2> 43, p. 199

5
[ 607-32-9 ]
[ 7726-95-6 ]
[ 58142-46-4 ]

Reference： [1] Monatshefte fuer Chemie, 1893, vol. 14, p. 146

6
[ 1532-97-4 ]
[ 677702-62-4 ]
[ 58142-46-4 ]

Reference： [1] Patent: US2006/4000, 2006, A1, . Location in patent: Page/Page column 20; 22

[ 58142-46-4 ] Synthesis Path-Downstream 1~4

1
[ 58142-46-4 ]
[ 16552-65-1 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; tin(ll) chloride
	With ethanol; nickel Hydrogenation;
	With hydrogenchloride; tin(ll) chloride In ethanol; water at 20 - 80℃; for 12.5h;	1.B (Step B) Synthesis of 4-bromo-5-aminoisoquinoline 4-Bromo-5-nitroisoquinoline (1.0 g) synthesised as described above and stannous chloride dihydrate (4.5 g, Wako Pure Chemical Industries) were suspended in ethanol (30 ml), added with concentrated hydrochloric acid (2.3 ml) and stirred at 80° C. for 30 minutes and at room temperature for further 12 hours. The reaction mixture was adjusted to pH 12 with addition of 2 N aqueous sodium hydroxide. The target compound was extracted three times with ethyl acetate (100 ml for each time), and the combined organic layer was washed with water (200 ml) and saturated brine (200 ml) and dried over anhydrous sodium sulfate. The solvent was evaporated under reduced pressure, and then the residue was purified by silica gel column chromatography (n-hexane:ethyl acetate=3:1) to obtain the title compound (493 mg) as yellow powdery crystals. 1H-NMR(CDCl3) δ (ppm): 5.23 (2H, br.s), 6.92 (1H, dd, J=1.6, 7.3 Hz), 7.38 (2H, m), 8.50 (1H, s), 8.98 (1H, s)

	Stage #1: 4-bromo-5-nitro-isoquinoline With hydrogenchloride; tin(ll) chloride In ethanol; water at 20 - 80℃; for 12.5h; Stage #2: With sodium hydroxide In ethanol; water	1.B The synthesised 4-bromo-5-nitroisoquinoline (1.0 g) and stannous chloride dihydrate (4.5 g, Wako Pure Chemical Industries) were suspended in ethanol (30 ml), added with concentrated hydrochloric acid (2.3 ml) and stirred at 80° C. for 30 minutes and at room temperature for further 12 hours. The reaction mixture was adjusted to pH 12 with addition of 2 N aqueous sodium hydroxide. The target compound was extracted three times with ethyl acetate (100 ml for each time), and the combined organic layer was washed with water (200 ml) and saturated brine (200 ml) and dried over anhydrous sodium sulfate. The solvent was evaporated under reduced pressure, and then the residue was purified by silica gel column chromatography (n-hexane:ethyl acetate=3:1) to obtain the title compound (493 mg) as yellow powdery crystals. 1H-NMR(CDCl3) δ (ppm): 5.23 (2H, br.s), 6.92 (1H, dd, J=1.6, 7.3 Hz), 7.38 (2H, m), 8.50 (1H, s), 8.98 (1H, s)
	Stage #1: 4-bromo-5-nitro-isoquinoline With hydrogenchloride; water; tin(ll) chloride In ethanol at 20 - 80℃; for 12.5h; Stage #2: With sodium hydroxide In ethanol; water
	Stage #1: 4-bromo-5-nitro-isoquinoline With hydrogenchloride; tin(ll) chloride In ethanol; water at 20 - 80℃; for 12.5h; Stage #2: With sodium hydroxide In ethanol; water	2 Reference Example 2; 5-Amino-4-bromoisoquinoline; 4-Bromo-5-nitroisoquinoline (1.0 g) obtained in Reference Example 1 and stannous chloride dihydrate (4.5 g, Wako Pure Chemical Industries) were suspended in ethanol (30 ml), added with concentrated hydrochloric acid (2.3 ml) and stirred at 80° C. for 30 minutes and at room temperature for further 12 hours. The reaction mixture was adjusted to pH 12 with addition of 2 N aqueous sodium hydroxide. The target compound was extracted three times with ethyl acetate (100 ml for each time), and the combined organic layer was washed with water (200 ml) and saturated brine (200 ml) and dried over anhydrous sodium sulfate. The solvent was evaporated under reduced pressure, and then the residue was purified by silica gel column chromatography (n-hexane:ethyl acetate=3:1) to obtain the title compound (493 mg) as yellow powdery crystals. 1H-NMR(CDCl3) δ (ppm): 5.23 (2H, br.s), 6.92 (1H, dd, J=1.6, 7.3 Hz), 7.38 (2H, m), 8.50 (1H, s), 8.98 (1H, s)
	With hydrogenchloride; tin(II) chloride dihdyrate In ethanol; water at 80℃; for 0.5h;	B [0325] Step B: 4-bromo-5-nitro-isoquinoline (25 g, 98.7 mmol, 1.0 eq) and SnCh*2H20 (111 g, 493 mmol, 5.0 eq) were suspended in EtOH (600 mL), added with HC1 (12 M, 57.5 mL, 6.98 eq) and stirred at 80°C for 30 minutes. The reaction mixture was poured onto crushed ice (1000 g) and adjusted to pH~12 with 2 N of aqueous sodium hydroxide. Then the mixture was extracted with ethyl acetate (3 x 2000 mL). The combined organic layers were washed with brine (1000 mL), dried over Na2SC>4, filtered and concentrated under reduced pressure to give 4-bromoisoquinolin-5- amine (36 g, 150 mmol, 76% yield, 93% purity) as a brown solid and used to next step without further purification. [0326] H NMR (400MHz, chloroform-d) d = 8.99 (s, 1H), 8.51 (s, 1H), 7.47 - 7.32 (m, 2H), 6.93 (dd,,7=1.2, 7.6 Hz, 1H), 5.24 (s, 211).

Reference： [1]Edinger; Bossung [Journal fur praktische Chemie (Leipzig 1954), 1891, vol. <2> 43, p. 199]
[2]Elpern; Hamilton [Journal of the American Chemical Society, 1946, vol. 68, p. 1436]
[3]Current Patent Assignee: ASAHI KASEI CORPORATION - US2005/20623, 2005, A1 Location in patent: Page 115
[4]Current Patent Assignee: ASAHI KASEI CORPORATION - US2005/96310, 2005, A1 Location in patent: Page/Page column 58
[5]Current Patent Assignee: ASAHI KASEI CORPORATION - WO2006/57270, 2006, A1 Location in patent: Page/Page column 195
[6]Current Patent Assignee: ASAHI KASEI CORPORATION - US2006/247266, 2006, A1 Location in patent: Page/Page column 74
[7]Current Patent Assignee: PFIZER INC - WO2020/146613, 2020, A1 Location in patent: Paragraph 0325-0326

2
[ 1532-97-4 ]
[ 677702-62-4 ]
[ 58142-46-4 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; nitric acid; In water; at 20.0℃; for 3.0h;Product distribution / selectivity;	Under argon, at room temperature, 65% HNO3 (200 mmol, 13.85 ml) is added in small portions to a solution of 4-bromoisoquinoline (100 mmol, 21.24 g) in 36N H2SO4 (50 ml). The reaction mixture is stirred for 3 h at room temperature. It is cooled to 0 C. and is then diluted with water. A yellow precipitate forms. It is filtered. The pH of the filtrate is adjusted to pH 10 by slow addition of 5N NaOH. The white precipitate which appears is extracted with CH2Cl2. This organic solution is washed with brine, dried over Na2SO4 and then evaporated under vacuum. The residue is purified by eluding on silica gel with an AcOEt/petroleum ether mixture. The purified product is recrystallized from absolute ethanol (EtOH). 2.71 g of product are obtained in the form of yellow crystals. m.p.: 127-128 C.; The nitration of 4-bromoisoquinoline allows the synthesis of 4-bromo-8-nitroisoquinoline (Intermediate 23.1) and of 4-bromo-5-nitroisoquinoline. The yellow precipitate which forms after addition of H2O (see synthesis of Intermediate 23.1) is taken up in AcOEt. The solution is washed with a 10% aqueous NaHCO3 solution and then with brine. The crude product obtained after drying over Na2SO4 and evaporation under vacuum is recrystallized from absolute EtOH. 22.35 g of product are obtained in the form of crystals. m.p. 174-175 C.

Reference： [1]Patent: US2006/4000,2006,A1 .Location in patent: Page/Page column 20; 22

3
[ 58142-46-4 ]
[ 16552-65-1 ]
[ 127625-94-9 ]

Yield	Reaction Conditions	Operation in experiment
	With stannous chloride In hydrogenchloride	16 EXAMPLE 16 The reaction mixture is stirred until the gaseous evolution has ceased and is then extracted with dichloromethane (2*100 cc). The organic phases are combined, washed with water, dried over magnesium sulphate and concentrated. 4-Bromo-5-isoquinolinesulphonyl chloride (5.6 g) is obtained in the form of a yellow solid, which is used without further treatment in the subsequent syntheses. 5-Amino-4-bromoisoquinoline may be prepared in the following manner: a suspension of 4-bromo-5-nitroisoquinoline (25.3 g) in 2N hydrochloric acid (180 cc) is added gradually to a solution of stannous chloride (90 g) in concentrated hydrochloric acid (d=1.19) (100 cc). The reaction mixture is heated to reflux for 90 minutes, then cooled and poured into 2N sodium hydroxide solution (2 liters) with stirring and cooling to about 0° C. The precipitate is washed with water, drained and dried. 5-Amino-4-bromoisoquinoline (21.6 g) is obtained in the form of yellow crystals, m.p. 155° C. 4-Bromo-5-nitroisoquinoline may be obtained by the process described by M. D. NAIR et al., Indian J. Chem. Soc., 5, 224 (1967).

Reference： [1]Current Patent Assignee: SANOFI - US5114949, 1992, A

4
[ 58142-46-4 ]
[ 1256787-17-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: hydrogenchloride; tin(II) chloride dihdyrate / ethanol; water / 0.5 h / 80 °C 2.1: hydrogenchloride; sodium nitrite / water / 0.5 h / 0 °C 2.2: 12 h / 0 - 25 °C

Reference： [1]Current Patent Assignee: PFIZER INC - WO2020/146613, 2020, A1

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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. 58142-46-4 ] {[proInfo.proName]}

Quality Control of [ 58142-46-4 ]

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[ 58142-46-4 ] Synthesis Path-Upstream 1~6

[ 58142-46-4 ] Synthesis Path-Downstream 1~4

Related Functional Groups of [ 58142-46-4 ]

Bromides

Nitroes

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Isoquinolines

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[ 58142-46-4 ]

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[ 58142-46-4 ]