[ CAS No. 321921-99-7 ]

Name: 321921-99-7|8-Methoxyisoquinolin-5-amine|97%
Brand: Ambeed
SKU: A266839
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3d Animation Molecule Structure of 321921-99-7

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Quality Control of [ 321921-99-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 321921-99-7 ]

SDS Specification

Alternatived Products of [ 321921-99-7 ]

Product Details of [ 321921-99-7 ]

CAS No. :	321921-99-7	MDL No. :	MFCD18821774
Formula :	C₁₀H₁₀N₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JGYFOOINAVAFBU-UHFFFAOYSA-N
M.W :	174.20 g/mol	Pubchem ID :	10725908
Synonyms :

Calculated chemistry of [ 321921-99-7 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.64
TPSA :	48.14 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	0.875 mg/ml ; 0.00502 mol/l
Class :	Soluble
Log S (Ali) :	-2.0
Solubility :	1.72 mg/ml ; 0.0099 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.0597 mg/ml ; 0.000343 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Safety of [ 321921-99-7 ]

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 [ 321921-99-7 ]

* 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.

Downstream synthetic route of [ 321921-99-7 ]

[ 321921-99-7 ] Synthesis Path-Downstream 1~4

1
[ 156901-55-2 ]
[ 321921-99-7 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrazine In ethanol; water for 2h; Heating;

Reference： [1]Muchowski [Journal of Heterocyclic Chemistry, 2000, vol. 37, # 5, p. 1293 - 1297]

2
[ 1723-70-2 ]
[ 321921-99-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 25.2 percent / conc. H₂SO₄; potassium nitrite / 1 h / -5 - 0 °C 2: hydrazine / Raney-nickel / ethanol; H₂O / 2 h / Heating

Reference： [1]Muchowski [Journal of Heterocyclic Chemistry, 2000, vol. 37, # 5, p. 1293 - 1297]

3
[ 1380333-59-4 ]
[ 156901-55-2 ]
[ 648420-74-0 ]
[ 321921-99-7 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen In ethanol for 3h;	8.69.B The isomerically mixed nitro methoxy [ISOQUINOLINE] from step A (2.71 g, 13.3 [MMOL)] was suspended in 150 mL ethanol containing 0.271 g 5% Pd/C. The mixture was hydrogenated [AT-50PSI] for 3 hours then quickly filtered over a pad of celite and evaporated under vacuum to yield a mixture of 8-methoxy- isoquin-5-ylamine and 8-methoxy-isoquin-7-ylamine as an orange solid (2.30 g, 13.2 [MMOL)] ; MS: M+H+ = 175.2.

Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC - WO2004/7459, 2004, A2 Location in patent: Page 139

4
4-chloro-3-trifluoromethylbenzylisocyanate [ No CAS ]
[ 321921-99-7 ]
1-(4-chloro-3-trifluoromethyl-benzyl)-3-(8-methoxy-isoquinolin-5-yl)-urea [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In acetonitrile at 20℃; for 0.0833333h;	8.69.C The isomerically mixed amino methoxy [ISOQUINOLINE] from step B (13.2 [MMOL)] was suspended in 50 mL acetonitrile. A solution of 4-CI-3-CF3- benzylisocyanate (3.46 g, 14.7 [MMOL)] in 50 mL acetonitrile was added to the isoquinoline suspension in one portion. The reaction immediately became a homogeneous solution then after stirring for 5 minutes a precipitate began to form. The reaction was stirred at room temperature overnight, the precipitate was isolated by filtration, rinsed with acetonitrile and air-dried. The desired product, 1- (4-chloro-3-trifluoromethyl-benzyl)-3- (8-methoxy-isoquinolin-5-yl)- urea5-urea isomer was isolated as a lite tan solid (3.514 g, 8.6 [MMOL).] Note: the desired product precipitated out of the reaction mixture whereas the undesired isomeric product remained in the [FILTRATE.'H] NMR (d6-DMSO): [8] 9.48 (s, 1 H), 8.57 (d, 1 H), 8.52 (s, 1 H), 7.88 (d, [1 H),] 7.82 (m, [2H),] 7.73 (d, 1 H), 7.64 (d, 1 H), 7.09 (d, [1 H),] 7.00 (t, 1 H), 4.40 (d, 2H), 4.01 (s, 3H); MS: [M+H =] 410.1.

Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC - WO2004/7459, 2004, A2 Location in patent: Page 139

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Code	Phrase
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P321
P322
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P342	If experiencing respiratory symptoms:
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
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P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
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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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
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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
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H261	In contact with water releases flammable gas
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Health hazards
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H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
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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
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H361d	Suspected of damaging the unborn child
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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. 321921-99-7 ]

Quality Control of [ 321921-99-7 ]

Related Doc. of [ 321921-99-7 ]

Product Details of [ 321921-99-7 ]

Calculated chemistry of [ 321921-99-7 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 321921-99-7 ]

Application In Synthesis of [ 321921-99-7 ]

[ 321921-99-7 ] Synthesis Path-Downstream 1~4

Related Functional Groups of [ 321921-99-7 ]

Ethers

Amines

Related Parent Nucleus of [ 321921-99-7 ]

Isoquinolines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 321921-99-7 ]

Related Parent Nucleus of
[ 321921-99-7 ]