[ CAS No. 13058-73-6 ]

Name: 13058-73-6|7-Nitroisoquinoline|95%
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SKU: A771873
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3d Animation Molecule Structure of 13058-73-6

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Quality Control of [ 13058-73-6 ]

COA NMR CNMR HPLC LC-MS

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SDS

Alternatived Products of [ 13058-73-6 ]

Product Details of [ 13058-73-6 ]

CAS No. :	13058-73-6	MDL No. :	MFCD09264588
Formula :	C₉H₆N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	174.16 g/mol	Pubchem ID :	-
Synonyms :

Calculated chemistry of of [ 13058-73-6 ]

Physicochemical Properties

Num. heavy atoms :	13
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 :	50.57
TPSA :	58.71 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) :	1.48
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	0.24
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.322 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.199 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.146 mg/ml ; 0.000836 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Safety of [ 13058-73-6 ]

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 [ 13058-73-6 ]

* 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 [ 13058-73-6 ]
Downstream synthetic route of [ 13058-73-6 ]

[ 13058-73-6 ] Synthesis Path-Upstream 1~2

1
[ 13058-73-6 ]
[ 23707-37-1 ]

Yield	Reaction Conditions	Operation in experiment
90%	With palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 24.5 h;	Synthesis of isoquinolin-7-amine (31-4) To a suspend solution of Pd/C (10percent, 100 mg) in methanol (20 mL) was added 31-3 (200 mg, 1.15 mmol) in methanol (40 mL). After having been degassed and recharged with hydrogen, the mixture was then stirred at room temperature for 24.5 h. TLC showed that the reaction was complete. The Pd/C was removed by filtration and the solvent was evaporated. The residual was used without further purification (150 mg, yield 90percent).

Reference： [1] Patent: US9138427, 2015, B2, . Location in patent: Page/Page column 307
[2] Journal of the Chemical Society, 1951, p. 2851
[3] Patent: US5807886, 1998, A,
[4] Journal of the American Chemical Society, 2011, vol. 133, # 20, p. 8014 - 8027
[5] Synlett, 2013, vol. 24, # 3, p. 301 - 304

2
[ 13058-73-6 ]
[ 58794-09-5 ]

Reference： [1] Journal of the American Chemical Society, 2011, vol. 133, # 20, p. 8014 - 8027

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[ 13058-73-6 ]

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Ghs Precautionary Statements

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P103	Read label before use
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P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
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P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
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P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
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P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
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P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
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P342	If experiencing respiratory symptoms:
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P353	Rinse skin with water/shower.
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P411 + P235	Keep cool.
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P501	Dispose of contents/container to ...
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Yield	Reaction Conditions	Operation in experiment
91%	With manganese(IV) oxide In toluene for 2h; Inert atmosphere; Reflux;
	With palladium; decalin
	In decalin	24.a (a) (a) 7-Nitroisoquinoline A solution of 7-nitro-3,4-dihydroisoquinoline (3.00 g, 17.0 mmol) and 5% palladium on carbon (3.0 g) in decalin (75 ml) was heated at reflux for 3 h. Upon cooling, the solution was filtered and the catalyst washed with chloroform (200 ml). The solvent was removed in vacuo to give 7-nitroisoquinoline (1.63 g) as a tan solid. MS 175 (M+H).

	Multi-step reaction with 3 steps 1: sodium hydroxide; N-Bromosuccinimide / dichloromethane / Inert atmosphere 2: potassium nitrate / sulfuric acid / 2 h / 20 - 40 °C / Inert atmosphere 3: manganese(IV) oxide / 18 h / 103 °C / Inert atmosphere
	Multi-step reaction with 4 steps 1.1: sodium hydroxide; N-Bromosuccinimide / dichloromethane / Inert atmosphere 2.1: potassium nitrate / sulfuric acid / 2 h / 20 - 40 °C / Inert atmosphere 2.2: 5 h / 20 °C / Inert atmosphere 3.1: sodium hydroxide / dichloromethane / Inert atmosphere 4.1: manganese(IV) oxide / 18 h / 103 °C / Inert atmosphere
	Multi-step reaction with 2 steps 1: sulfuric acid; potassium nitrate / 27 h / 5 - 20 °C 2: iodine / ethanol / 71 h / Reflux
	Multi-step reaction with 3 steps 1: N-Bromosuccinimide; sodium hydroxide / dichloromethane / 1.5 h 2: sulfuric acid; potassium nitrate / 4 h / 0 - 20 °C 3: manganese(IV) oxide / toluene / Reflux
	Multi-step reaction with 2 steps 1: sodium nitrate; sulfuric acid / 20 h / 0 - 20 °C 2: palladium 10% on activated carbon; oxygen / toluene / 20 h / 150 °C

Yield	Reaction Conditions	Operation in experiment
	With potassium nitrite; sulfuric acid In nitrogen; nitrobenzene	P.18.b Production Example 18b Production Example 18b 7-Nitroisoquinoline 15 g of potassium nitrite was added to a concentrated sulfuric acid (70 ml) solution containing 18 g (0.14 mol) of 3,4-dihydroisoquinoline was added thereto at -15°C over 20 minutes. After stirring at room temperature for one hour, the mixture was heated at 60°C for 40 minutes. The reaction solution was poured into ice-water and basified with an aqueous ammonia. The mixture was extracted with ethyl acetate, and the organic layer was washed with brine and dried over magnesium sulfate. After concentrating, decaline (100 ml), nitrobenzene (100 ml) and 2 g of Pd-Black were added to the residue, and the mixture was heated at 200°C overnight in nitrogen stream. The reaction solution was washed with ethyl acetate and then extracted with 2N hydrochloric acid. The aqueous layer was washed with ethyl acetate and then an aqueous sodium hydroxide was added thereto. The resulting precipitates were collected by filtration and washed with water, to give 14.4 g of the title compound. 1H-NMR(CDCl3) δ (ppm): 7.79 (1H, d, J=5.6Hz), 8.00 (1H, d, J=9.2Hz), 8.48 (1H, dd, J=2.4Hz,9.2Hz), 8.75 (1H, d, J=5.6Hz), 8.96 (1H, d, J=2Hz), 9.48 (1H, s).
	With concentrated sulfuric acid; potassium nitrite In nitrogen; nitrobenzene	P.18.b 7-Nitroisoquinoline PRODUCTION EXAMPLE 18b 7-Nitroisoquinoline 15 g of potassium nitrite was added to a concentrated sulfuric acid (70 ml) solution containing 18 g (0.14 mol) of 3,4-dihydroisoquinoline was added thereto at -15° C. over 20 minutes. After stirring at room temperature for one hour, the mixture was heated at 60° C. for 40 minutes. The reaction solution was poured into ice-water and basified with an aqueous ammonia. The mixture was extracted with ethyl acetate, and the organic layer was washed with brine and dried over magnesium sulfate. After concentrating, decaline (100 ml), nitrobenzene (100 ml) and 2 g of Pd-Black were added to the residue, and the mixture was heated at 200° C. overnight in nitrogen stream. The reaction solution was washed with ethyl acetate and then extracted with 2N hydrochloric acid. The aqueous layer was washed with ethyl acetate and then an aqueous sodium hydroxide was added thereto. The resulting precipitates were collected by filtration and washed with water, to give 14.4 g of the title compound. 1H-NMR(CDCl3) δ (ppm): 7.79 (1H, d, J=5.6 Hz), 8.00 (1H, d, J=9.2 Hz), 8.48 (1H, dd, J=2.4 Hz, 9.2 Hz), 8.75 (1H, d, J=5.6 Hz), 8.96 (1H, d, J=2 Hz), 9.48 (1H, s).

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

Yield	Reaction Conditions	Operation in experiment
90%	With palladium 10% on activated carbon; hydrogen; In methanol; at 20℃; for 24.5h;	Synthesis of isoquinolin-7-amine (31-4) To a suspend solution of Pd/C (10%, 100 mg) in methanol (20 mL) was added 31-3 (200 mg, 1.15 mmol) in methanol (40 mL). After having been degassed and recharged with hydrogen, the mixture was then stirred at room temperature for 24.5 h. TLC showed that the reaction was complete. The Pd/C was removed by filtration and the solvent was evaporated. The residual was used without further purification (150 mg, yield 90%).
	palladium; In ethanol;	(b) Isoquinolin-7-amine 7-Nitroisoquinoline (1.62 g, 9.25 mmol) in ethanol (150 ml) was hydrogenated on a Paar Hydrogenator Apparatus over 5% palladium on carbon (0.2 g) as catalyst for 3 h at 50 psi The reaction mixture was filtered and the solvent removed at reduced pressure. Recrystallization of the solid from ethanol (3 ml) gave isoquinolin-7-amine (0.98 g) as a tan solid. MS 145 (M+H), NMR (CDCl3) 9.02 (s, 1H), 8.29 (d, 1H), 7.63 (d, 1H), 7.47 (d, 1H),7.13 (dd, H), 7.03 (d, 1H), 4.00 (broad, 2H).

	With manganese(IV) oxide at 103℃; for 18h; Inert atmosphere;
1.11 g	With manganese(IV) oxide In toluene Reflux;

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: concentrated sulfuric acid; potassium nitrate 2: palladium; decalin
	Multi-step reaction with 2 steps 1: sulfuric acid; potassium nitrate / 6 h / 0 - 60 °C / Inert atmosphere 2: manganese(IV) oxide / toluene / 2 h / Inert atmosphere; Reflux
	Multi-step reaction with 2 steps 1: potassium nitrate / sulfuric acid / 2 h / 20 - 40 °C / Inert atmosphere 2: manganese(IV) oxide / 18 h / 103 °C / Inert atmosphere

	Multi-step reaction with 3 steps 1.1: potassium nitrate / sulfuric acid / 2 h / 20 - 40 °C / Inert atmosphere 1.2: 5 h / 20 °C / Inert atmosphere 2.1: sodium hydroxide / dichloromethane / Inert atmosphere 3.1: manganese(IV) oxide / 18 h / 103 °C / Inert atmosphere
	Multi-step reaction with 2 steps 1: sulfuric acid; potassium nitrate / 4 h / 0 - 20 °C 2: manganese(IV) oxide / toluene / Reflux

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: concentrated sulfuric acid; potassium nitrate 2: mercury (II)-acetate; aqueous acetic acid / 150 °C
	Multi-step reaction with 3 steps 1: sulfuric acid; potassium nitrate / water 2: hydrogenchloride / ethanol 3: potassiuim nitrosodisulfonate; sodium carbonate / water
	Multi-step reaction with 3 steps 1.1: N-Bromosuccinimide / dichloromethane / 0.5 h / 20 °C / Inert atmosphere 1.2: 1 h / 20 °C / Inert atmosphere 2.1: sulfuric acid; potassium nitrate / 6 h / 0 - 60 °C / Inert atmosphere 3.1: manganese(IV) oxide / toluene / 2 h / Inert atmosphere; Reflux

[ CAS No. 13058-73-6 ]

Quality Control of [ 13058-73-6 ]

Related Doc. of [ 13058-73-6 ]

Product Details of [ 13058-73-6 ]

Calculated chemistry of of [ 13058-73-6 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 13058-73-6 ]

Application In Synthesis of [ 13058-73-6 ]

[ 13058-73-6 ] Synthesis Path-Upstream 1~2

[ 13058-73-6 ] Synthesis Path-Downstream 1~42

Related Functional Groups of [ 13058-73-6 ]

Nitroes

Related Parent Nucleus of [ 13058-73-6 ]

Isoquinolines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 13058-73-6 ]

Related Parent Nucleus of
[ 13058-73-6 ]