[ CAS No. 4594-71-2 ] {[proInfo.proName]}

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2D 3D

Structure of 4594-71-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4594-71-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 4594-71-2 ]

SDS Specification

Alternatived Products of [ 4594-71-2 ]

Product Details of [ 4594-71-2 ]

CAS No. :	4594-71-2	MDL No. :	MFCD00040275
Formula :	C₁₀H₉NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YJRMHIKEMDTYDR-UHFFFAOYSA-N
M.W :	159.18	Pubchem ID :	78343
Synonyms :

Calculated chemistry of [ 4594-71-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.47
TPSA :	22.0 ?2

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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.632 mg/ml ; 0.00397 mol/l
Class :	Soluble
Log S (Ali) :	-1.59
Solubility :	4.09 mg/ml ; 0.0257 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.16
Solubility :	0.111 mg/ml ; 0.000697 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 4594-71-2 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4594-71-2 ]

* 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 [ 4594-71-2 ]

[ 4594-71-2 ] Synthesis Path-Downstream 1~2

1
[ 4594-71-2 ]
[ 33930-63-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 7076 - 7080

2
[ 4594-71-2 ]
[ 1532-71-4 ]

Yield	Reaction Conditions	Operation in experiment
53%	With dibromoisocyanuric acid; triphenylphosphine; In neat (no solvent); at 160 - 170℃; for 17h;Inert atmosphere;	General procedure: Ina flask (50 mL) equipped with a magnetic stirrer bar and a balloon, a mixture of triphenylphosphine (1186mg, 4.52 mmol) and dibromoisocyanuric acid (652 mg, 2.27 mmol) was heated under an argonatmosphere. Dibromoisocyanuric acid vigorously reacted at 115 °C, and the mixture heated for anadditional 10 min. 1-Methylquinolin-2(1H)-one (239 mg, 1.50 mmol) was added to the mixture, whichwas heated at 160-170 °C for 16 h. Then, the reaction mixture was dissolved in CH2Cl2 and basified withtriethylamine, followed by separation using silica gel column chromatography. The use of hexane-EtOAc(6:1) as an eluate resulted in isolation of 2-bromoquinoline (244 mg, 78percent).

Reference： [1]Heterocycles,2015,vol. 91,p. 1445 - 1454

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Isomers

Technical Information

? Acyl Group Substitution ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

Related Functional Groups of
[ 4594-71-2 ]

Amides

[ 491-30-5 ]

1-Hydroxyisoquinoline

Similarity: 0.94

[ 24188-72-5 ]

5-Methylisoquinolin-1(2H)-one

Similarity: 0.90

[ 701-44-0 ]

1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

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[ 94170-15-7 ]

1-Methyl-2-oxo-1,2-dihydropyridine-4-carbaldehyde

Similarity: 0.86

[ 6331-71-1 ]

4-Amino-N,N-dimethylbenzamide

Similarity: 0.85

Related Parent Nucleus of
[ 4594-71-2 ]

Isoquinolines

[ 491-30-5 ]

1-Hydroxyisoquinoline

Similarity: 0.94

[ 24188-72-5 ]

5-Methylisoquinolin-1(2H)-one

Similarity: 0.90

[ 59139-93-4 ]

2-(1-Oxoisoquinolin-2(1H)-yl)acetic acid

Similarity: 0.83

[ 93117-08-9 ]

5-Aminoisoquinolin-1(2H)-one

Similarity: 0.81

[ 864866-92-2 ]

6-Bromo-2-methylisoquinolin-1(2H)-one

Similarity: 0.81

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P378
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
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.
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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:
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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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P401
P402	Store in a dry place.
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P413
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P422
P402 + P404	Store in a dry place. Store in a closed container.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H401	Toxic to aquatic life
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[ CAS No. 4594-71-2 ] {[proInfo.proName]}

Quality Control of [ 4594-71-2 ]

Related Doc. of [ 4594-71-2 ]

Product Details of [ 4594-71-2 ]

Calculated chemistry of [ 4594-71-2 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 4594-71-2 ]

Application In Synthesis of [ 4594-71-2 ]

[ 4594-71-2 ] Synthesis Path-Downstream 1~2

Technical Information

Related Functional Groups of [ 4594-71-2 ]

Amides

Related Parent Nucleus of [ 4594-71-2 ]

Isoquinolines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 4594-71-2 ]

Related Parent Nucleus of
[ 4594-71-2 ]