[ CAS No. 59564-59-9 ] {[proInfo.proName]}

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2D 3D

Structure of 59564-59-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 59564-59-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 59564-59-9 ]

SDS Specification

Alternatived Products of [ 59564-59-9 ]

Product Details of [ 59564-59-9 ]

CAS No. :	59564-59-9	MDL No. :	MFCD00204133
Formula :	C₈H₈N₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYTIPJFUWHYQON-UHFFFAOYSA-N
M.W :	148.16	Pubchem ID :	185949
Synonyms :		Chemical Name :	3,4-Dihydroquinoxalin-2(1H)-one

Calculated chemistry of [ 59564-59-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.01
TPSA :	41.13 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	-0.09
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	2.8 mg/ml ; 0.0189 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	6.8 mg/ml ; 0.0459 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.178 mg/ml ; 0.0012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Safety of [ 59564-59-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 59564-59-9 ]

* 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 [ 59564-59-9 ]
Downstream synthetic route of [ 59564-59-9 ]

[ 59564-59-9 ] Synthesis Path-Upstream 1~1

1
[ 59564-59-9 ]
[ 1187020-80-9 ]

Reference： [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 6, p. 2670 - 2682

[ 59564-59-9 ] Synthesis Path-Downstream 1~4

1
[ 59564-59-9 ]
[ 80-48-8 ]
[ 67074-63-9 ]

Reference： [1]Journal of Heterocyclic Chemistry,1988,vol. 25,p. 1475 - 1479

2
[ 50-00-0 ]
[ 59564-59-9 ]
[ 67074-63-9 ]

Yield	Reaction Conditions	Operation in experiment
98%	With hydrogenchloride; sodium cyanoborohydride; acetic acid; In methanol; water; at 20 - 50℃; for 9h;	24b. 4-methyl-3,4-dihydroquinoxalin-2(1H)-one To a solution of 24a (500 mg, 3.378 mmol) in MeOH (3 mL) was added NaBH3CN (425 mg, 6.76 mmol), paraformaldehyde (102 mg), followed by HOAc (30 muL). The reaction mixture was stirred at rt for 4 h. Another portion of NaBH4CN (212 mg, 3.37 mmol) and parafornaldehyde (51 mg) were added to the reaction mixture along with conc. HCl (10 muL). The reaction mixture was stirred at 50 C. for 5 h and cooled to rt. The pH was adjusted to 8 and the solvent was evaporated under reduced pressure. The desired product was extracted into EtOAc and washed it with brine, dried over Na2SO4. The solvent was evaporated under reduced pressure to afford 24b (537 mg, 98%) as beige powder. LC-MS ESI m/z 163 [M+H]+.
94.5%		A solution of 3,4-dihydroquinoxalin-2-(1H)-one (2.9 g, 19.6 mmol) in methanol (20 mL) Sodium cyanoborohydride (2.5 g, 39.7 mmol) was added, Paraformaldehyde (0.9 g) and glacial acetic acid (1 mL) The reaction was stirred at 25 C for 4 hours, Sodium cyanoborohydride (1.2 g, 19.0 mmol) was added, Paraformaldehyde (0.45 g) and hydrochloric acid (0.5 mL), The reaction was heated to 50 C for 5 hours. The reaction solution was cooled to room temperature, The pH was adjusted to 8 with saturated aqueous sodium bicarbonate solution, Ethyl acetate (50 mL x 3) was added, Combine organic phase, Dried over anhydrous sodium sulfate, filter, concentrate, To give the title compound (3.0 g, yield 94.5%).

Reference： [1]Patent: US2005/261244,2005,A1 .Location in patent: Page/Page column 53
[2]Journal of Medicinal Chemistry,2013,vol. 56,p. 9275 - 9295
[3]Patent: CN106317027,2017,A .Location in patent: Paragraph 0196; 0197; 0198

3
[ 59564-59-9 ]
[ 313368-91-1 ]
[ 313368-92-2 ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 2670 - 2682

4
[ 59564-59-9 ]
[ 313368-91-1 ]

Reference： [1]Drugs of the Future,2015,vol. 40,p. 643 - 650

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Isomers

Technical Information

? Acidity of Phenols ? 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 ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Fischer Indole Synthesis ? Grignard Reaction ? Halogenation of Phenols ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Oxidation of Phenols ? Passerini Reaction ? Paternò-Büchi Reaction ? Pechmann Coumarin Synthesis ? 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 ? Reimer-Tiemann 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

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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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[ CAS No. 59564-59-9 ] {[proInfo.proName]}

Quality Control of [ 59564-59-9 ]

Related Doc. of [ 59564-59-9 ]

Product Details of [ 59564-59-9 ]

Calculated chemistry of [ 59564-59-9 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 59564-59-9 ]

Application In Synthesis of [ 59564-59-9 ]

[ 59564-59-9 ] Synthesis Path-Upstream 1~1

[ 59564-59-9 ] Synthesis Path-Downstream 1~4

Technical Information

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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