[ CAS No. 6342-56-9 ] {[proInfo.proName]}

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Quality Control of [ 6342-56-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 6342-56-9 ]

SDS Specification

Alternatived Products of [ 6342-56-9 ]

Product Details of [ 6342-56-9 ]

CAS No. :	6342-56-9	MDL No. :	MFCD00008758
Formula :	C₅H₁₀O₃	Boiling Point :	-
Linear Structure Formula :	(CH₃O)₂CHCOCH₃	InChI Key :	ULVSHNOGEVXRDR-UHFFFAOYSA-N
M.W :	118.13	Pubchem ID :	80650
Synonyms :		Chemical Name :	1,1-Dimethoxypropan-2-one

Calculated chemistry of [ 6342-56-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.52
TPSA :	35.53 ?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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	-0.18
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.26
Solubility :	64.8 mg/ml ; 0.548 mol/l
Class :	Very soluble
Log S (Ali) :	-0.11
Solubility :	91.6 mg/ml ; 0.775 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	40.2 mg/ml ; 0.34 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

Safety of [ 6342-56-9 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1224
Hazard Statements:	H226-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 6342-56-9 ]

* 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 [ 6342-56-9 ]
Downstream synthetic route of [ 6342-56-9 ]

[ 6342-56-9 ] Synthesis Path-Upstream 1~1

1
[ 6342-56-9 ]
[ 104-86-9 ]
[ 14123-76-3 ]

Reference： [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 17, p. 7412 - 7424

[ 6342-56-9 ] Synthesis Path-Downstream 1~7

1
[ 6342-56-9 ]
[ 180869-38-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1998,vol. 8,p. 3111 - 3116
[2]Patent: WO2015/97123,2015,A1
[3]Patent: US2019/144427,2019,A1

2
[ 6342-56-9 ]
[ 22661-87-6 ]
[ 4637-24-5 ]
[ 180869-38-9 ]

Yield	Reaction Conditions	Operation in experiment
		Procedure J: Intermediate 8 (1-10) - 2-Methylaminopyrimidine-4- carboxaldehyde dimethyl acetal; [0097] A solution of 5.5 mL (41 mmol, 1.0 eq.) of dimethylformamide dimethyl acetal and 5.0 mL (41 mmol, 1.0 eq.) of pyruvic aldehyde dimethyl acetal was heated at 100 0C for 16 h. Methanol was removed in vacuo to afford a brown oil. To a solution of 15 mL of sodium ethoxide (21% in ethanol, 41 mmol, 1.0 eq.) was added 4.5 g (41 mmol, 1.0 eq.) of methyl guanidine HCl. The mixture was stirred for 10 min before a solution of the above described oil in 15 mL anhydrous ethanol was added. The mixture was heated to reflux for 24 h, allowed to cool to room <n="39"/>temperature and filtered. The solvent was removed in vacuo to afford 2- methylaminopyrimidine-4-carboxaldehyde dimethyl acetal (I- 10) as a dark brown oil which was used in the next step without further purification

Reference： [1]Patent: WO2007/104053,2007,A2 .Location in patent: Page/Page column 37-38

3
[ 6342-56-9 ]
[ 6374-91-0 ]
(R)-5,7-dibromo-3-hydroxy-3-(3',3'-dimethoxy-2'-oxoprop-1'-yl)-indolin-2-one [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2013,p. 4780 - 4786

4
[ 6342-56-9 ]
[ 6374-91-0 ]
(S)-5,7-dibromo-3-hydroxy-3-(3',3'-dimethoxy-2'-oxoprop-1'-yl)-indolin-2-one [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2013,p. 4780 - 4786

5
[ 6342-56-9 ]
[ 17429-02-6 ]
[ 10410-35-2 ]

Yield	Reaction Conditions	Operation in experiment
75%		General procedure: To a solution of 4-hydroxy-1-cyclohexanone (8) (200 mg, 1.75 mmol) in dry CH2Cl2 (15 ml) at -35 C was added separately a solution of TiCl4 (0.29 ml, 2.62 mmol) and tributylamine (1.25 ml, 5.25 mmol) in CH2Cl2 (2 ml each). The reaction mixture was stirred at the same temperature for half an hour and after which a solution of 1,1-dimethoxyacetone (0.42 ml, 3.5 mmol) in CH2Cl2 (2 ml) was added to it. Reaction mixture was allowed to attain room temperature on its own and left to stir for 3 hours. Water (20 ml) was added to quench the reaction mixture. Extraction was done with CH2Cl2 (3 x 15 ml) and the combined organic layer was washed with brine (40 ml), dried over anhydrous Na2SO4 (2 g) and evaporated to dryness under reduced pressure. Crude product was purified with column chromatography using ethyl acetate/hexanes (5:95). The product was obtained as a colorless liquid in 78% yield (180 mg).

Reference： [1]Tetrahedron Letters,2019,vol. 60,p. 1122 - 1125

6
[ 747392-34-3 ]
[ 6342-56-9 ]
(E)-N-(2-bromo-5-fluorobenzyl)-1,1-dimethoxypropan-2-imine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
95%	With magnesium sulfate; In dichloromethane; at 20℃; for 15h;	A mixture of <strong>[747392-34-3](2-bromo-5-fluorophenyl)methanamine</strong> (29g, 142 mmol), 1,1- dimethoxypropan-2-one (19.78 ml, 163 mmol) and magnesium sulfate (17.11 g, 142 mmol) in DCM (150 ml) was stirred at rt for 15h. The resulting mixture was filtered through celite and the filtrate was evaporated in vacuo to give (41g, 95%) of the title compound, which was directly used for next step without further purification.

Reference： [1]Patent: WO2020/250123,2020,A1 .Location in patent: Page/Page column 79

7
[ 747392-34-3 ]
[ 6342-56-9 ]
N-(2-bromo-5-fluorobenzyl)-1,1-dimethoxypropan-2-amine [ No CAS ]

Reference： [1]Patent: WO2020/250123,2020,A1

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Isomers

Technical Information

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

Historical Records

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[ 6342-56-9 ]

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Code	Phrase
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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H200	Unstable explosive
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H411	Toxic to aquatic life with long-lasting effects
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 6342-56-9 ] {[proInfo.proName]}

Quality Control of [ 6342-56-9 ]

Related Doc. of [ 6342-56-9 ]

Product Details of [ 6342-56-9 ]

Calculated chemistry of [ 6342-56-9 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 6342-56-9 ]

Application In Synthesis of [ 6342-56-9 ]

[ 6342-56-9 ] Synthesis Path-Upstream 1~1

[ 6342-56-9 ] Synthesis Path-Downstream 1~7

Technical Information

Related Functional Groups of [ 6342-56-9 ]

Aliphatic Chain Hydrocarbons

Ethers

Ketones

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 6342-56-9 ]