[ CAS No. 31736-73-9 ] {[proInfo.proName]}

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2D 3D

Structure of 31736-73-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 31736-73-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 31736-73-9 ]

SDS Specification

Alternatived Products of [ 31736-73-9 ]

Product Details of [ 31736-73-9 ]

CAS No. :	31736-73-9	MDL No. :	MFCD00018979
Formula :	C₉H₈BrClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SYWQQEVHZPPLNQ-UHFFFAOYSA-N
M.W :	247.52	Pubchem ID :	95790
Synonyms :

Calculated chemistry of [ 31736-73-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.94
TPSA :	17.07 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.118 mg/ml ; 0.000475 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.361 mg/ml ; 0.00146 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.63
Solubility :	0.00582 mg/ml ; 0.0000235 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Safety of [ 31736-73-9 ]

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 [ 31736-73-9 ]

* 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 [ 31736-73-9 ]
Downstream synthetic route of [ 31736-73-9 ]

[ 31736-73-9 ] Synthesis Path-Upstream 1~4

1
[ 108-86-1 ]
[ 161386-38-5 ]
[ 625-36-5 ]
[ 31736-73-9 ]

Yield	Reaction Conditions	Operation in experiment
85%	With hydrogenchloride In dichloromethane	The 5-[5-fluoro-3-(4-methoxytetrahydropyran-4-yl)phenylthio]indan-1-one used as a starting material was obtained as follows: A solution of 3-chloropropionyl chloride (15 ml) in methylene chloride (10 ml) was added to a stirred suspension of aluminium chloride (20.1 g) in methylene chloride (35 ml) and the mixture was stirred at ambient temperature for 15 minutes. A mixture of bromobenzene (15 ml) in methylene chloride (10 ml) was added portionwise during a period of 1 hour. The mixture was stirred at ambient temperature for 16 hours. The mixture was poured onto a mixture of ice and 1N aqueous hydrochloric acid. The organic phase was washed with water and with a saturated aqueous sodium bicarbonate solution, dried (MgSO₄) and evaporated. The residue was purified by column chromatography using a 15:1 mixture of petroleum ether and ethyl acetate as eluent. There was thus obtained 4-bromophenyl 2-chloroethyl ketone (27.9 g, 85percent).

Reference： [1] Patent: US5332757, 1994, A,

2
[ 108-86-1 ]
[ 625-36-5 ]
[ 31736-73-9 ]

Reference： [1] Organic Preparations and Procedures International, 1997, vol. 29, # 2, p. 214 - 218
[2] Canadian Journal of Research, 1933, vol. 8, p. 440,444
[3] Journal of the American Chemical Society, 1964, vol. 86, p. 4645 - 4650
[4] Tetrahedron Asymmetry, 2008, vol. 19, # 9, p. 1078 - 1083
[5] Journal of the American Chemical Society, 2012, vol. 134, # 2, p. 828 - 831
[6] Journal of Materials Chemistry, 2012, vol. 22, # 10, p. 4483 - 4490
[7] Patent: US2012/277423, 2012, A1, . Location in patent: Page/Page column 25
[8] Chemical Communications, 2016, vol. 52, # 56, p. 8757 - 8760

3
[ 106-37-6 ]
[ 625-36-5 ]
[ 31736-73-9 ]

Reference： [1] Journal of Fluorine Chemistry, 2015, vol. 173, p. 63 - 68

4
[ 109240-30-4 ]
[ 31736-73-9 ]

Reference： [1] Organic Letters, 2016, vol. 18, # 4, p. 684 - 687

Yield	Reaction Conditions	Operation in experiment
	In toluene; for 5h;Heating / reflux;	l-(4-bromophenyl)-3- chloropropan-1-one (4.5 g, 18.18 mmol) and diethyl methylphosphonite (6 g, 44.1 mmol) were stirred in refluxing toluene (9 mL) for 5 hours. Room temperature was attained and the solvent removed in vacuo. Purification of the residue by MPLC (0-10% MeOH-EtOAc) gave ethyl [3- (4-bromophenyl)-3-oxopropyl]methylphosphinate as a pale yellow oil that crystallised on standing.

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? 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 Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

Related Functional Groups of
[ 31736-73-9 ]

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[ CAS No. 31736-73-9 ] {[proInfo.proName]}

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