[ CAS No. 6340-79-0 ] {[proInfo.proName]}

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2D 3D

Structure of 6340-79-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6340-79-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 6340-79-0 ]

SDS Specification

Alternatived Products of [ 6340-79-0 ]

Product Details of [ 6340-79-0 ]

CAS No. :	6340-79-0	MDL No. :	MFCD00016563
Formula :	C₁₀H₉BrO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZODFRCZNTXLDDW-UHFFFAOYSA-N
M.W :	257.08	Pubchem ID :	80646
Synonyms :		Chemical Name :	3-(4-Bromobenzoyl)propionic acid

Calculated chemistry of [ 6340-79-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.72
TPSA :	54.37 ?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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.398 mg/ml ; 0.00155 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.345 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.106 mg/ml ; 0.000412 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.4

Safety of [ 6340-79-0 ]

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 [ 6340-79-0 ]

* 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 [ 6340-79-0 ]
Downstream synthetic route of [ 6340-79-0 ]

[ 6340-79-0 ] Synthesis Path-Upstream 1~2

1
[ 64-17-5 ]
[ 6340-79-0 ]
[ 30913-87-2 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 4, p. 1648 - 1657
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 2, p. 456 - 458
[3] Journal of Organic Chemistry, 2001, vol. 66, # 22, p. 7283 - 7286

2
[ 6340-79-0 ]
[ 1476776-55-2 ]

Reference： [1] Organic Process Research and Development, 2014, vol. 18, # 1, p. 215 - 227
[2] Organic Process Research and Development, 2014, vol. 18, # 1, p. 215 - 227

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; for 21h;Heating / reflux;	Preparation 2 4-(4-Bromophenyl)-4-oxobutyric acid methyl ester [0277] [CHEMMOL-00059] [0278] 4-(4-Bromophenyl)-4-oxobutyric acid (86.4 g, 0.336 mol) (Preparation 1) in MeOH (1.71) containing H2SO4 (86 ml) was refluxed for 21 h. After cooling, the light precipitate was filtered off and the reaction mixture concentrated to dryness. The obtained solid was placed in water and extracted twice with EtOAc. The organic layer was washed with diluted NaOH and twice with brine, dried over Na2SO4 and concentrated to yield the desired 4-(4-bromophenyl)-4-oxobutyric acid methyl ester as a low melting point solid (87.5 g, mp=50 C.). 1H NMR (CDCl3): 7.85 (2H, d, J=8.5 Hz), 7.60 (2H, d, J=8.5 Hz), 3.71 (3H, s), 3.28 (2H, t, J=6.5 Hz), 2.76 (2H, t, J=6.5 Hz).
	With thionyl chloride; at 20℃; for 2h;	To a solution of 4- (4-bromophenyl) -4-oxobutanoic acid (14.5 g, 56.42 mmol) in CH 3OH (200 mL) was added SOCl 2 (10 mL) slowly, the mixture was stirred at ambient temperature for 2h. The solution was concentrated. The residue was partitioned between DCM (100 mL) and Sat. NaHCO 3 (300 mL). The organic layer was dried over Na 2SO 4 and concentrated to give the crude product as yellow oil. (15.0 g).

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Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? 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 ? Hunsdiecker-Borodin 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 ? Preparation of Carboxylic Acids ? 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 Carboxylic Acids ? 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
[ 6340-79-0 ]

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P234	Keep only in original container.
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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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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
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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.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H221	Flammable gas
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
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H242	Heating may cause a fire
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H261	In contact with water releases flammable gas
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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

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[ CAS No. 6340-79-0 ] {[proInfo.proName]}

Quality Control of [ 6340-79-0 ]

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