[ CAS No. 1643-30-7 ] {[proInfo.proName]}

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2D 3D

Structure of 1643-30-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1643-30-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1643-30-7 ]

SDS Specification

Alternatived Products of [ 1643-30-7 ]

Product Details of [ 1643-30-7 ]

CAS No. :	1643-30-7	MDL No. :	MFCD01310793
Formula :	C₉H₉BrO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NCSTWHYWOVZDOC-UHFFFAOYSA-N
M.W :	229.07	Pubchem ID :	2735609
Synonyms :		Chemical Name :	3-(4-Bromophenyl)propanoic acid

Calculated chemistry of [ 1643-30-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.49
TPSA :	37.3 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.343 mg/ml ; 0.0015 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.54 mg/ml ; 0.00236 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0832 mg/ml ; 0.000363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Safety of [ 1643-30-7 ]

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

Application In Synthesis of [ 1643-30-7 ]

* 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 [ 1643-30-7 ]

[ 1643-30-7 ] Synthesis Path-Downstream 1~4

1
[ 1643-30-7 ]
[ 75476-86-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1333 - 1336
[2]Journal of Organic Chemistry,1984,vol. 49,p. 4226 - 4237
[3]Patent: JP2016/29040,2016,A

2
[ 1643-30-7 ]
[ 75476-78-7 ]

Reference： [1]Journal of Organic Chemistry,1984,vol. 49,p. 4226 - 4237
[2]Patent: JP2016/29040,2016,A

3
[ 40640-98-0 ]
[ 1643-30-7 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; acetic acid; In water; for 18h;Heating / reflux;	A mixture of a 60% suspension of sodium hydride in mineral oil (4.8 g, 120 mmol) in N, N-dimethylformamide (50 mL) at about 5 C was treated with diethyl malonate (36.4 mL, 240 mmol). The mixture was stirred for about 5 minutes, slowly treated with a solution of 4- bromobenzyl bromide (20.0 g, 80 mmol) in N, N-dimethylformamide (20 mL), stirred at room temperature overnight, diluted with water, and extracted with ethyl acetate. The combined organic extracts were dried (MgS04), filtered, and concentrated under high vacuum. The residue was dissolved in a mixture of acetic acid (46 mL), water (30 mL), and concentrated sulfuric acid (13 mL) and was heated to reflux for 18 hours. The reaction mixture was cooled, concentrated under high vacuum, and diluted with water. The formed crystalline solid was collected by filtration, washed with water and diethyl ether, and was dried under high vacuum to provide the desired product. MS (DCI-NH3) : m/z 246,248 (M+NH4) +.

Reference： [1]Patent: WO2005/95387,2005,A1 .Location in patent: Page/Page column 54-55

4
[ 1643-30-7 ]
[ 105-58-8 ]
[ 40640-98-0 ]

Yield	Reaction Conditions	Operation in experiment
100%	With Novozym 435; acylase I from Aspergillus melleus; amano lipase AK from pseudomonas fluorescens; lipase from wheat germ; papaine; In toluene; at 40℃; for 48h;Enzymatic reaction;Mechanism;	General procedure: To the solution of acid (1 mmol) in toluene (1 ml), the corresponding dialkyl carbonate (2 mmol) and enzymes (per 4 mg of each enzyme) were added in 5 ml vial. The reaction mixture was stirring for 24 or 48 h at 40 C in vortex mixture (Heidolph Promax 1020) equipped with incubator (Heidolph Inkubator 1000). After cooling, the mixture was washed with NaHCO3 (3×) and brine (1×). Organic solvent was removed under vacuum to obtain the product 2a-2r.

Reference： [1]Journal of Molecular Catalysis B: Enzymatic,2014,vol. 102,p. 225 - 229

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hunsdiecker-Borodin Reaction ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Passerini Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Reactions of Dihalides ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction ? Vilsmeier-Haack Reaction

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P321
P322
P330	Rinse mouth.
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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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.
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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.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
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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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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H240	Heating may cause an explosion
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H250	Catches fire spontaneously if exposed to air
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H401	Toxic to aquatic life
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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. 1643-30-7 ] {[proInfo.proName]}

Quality Control of [ 1643-30-7 ]

Related Doc. of [ 1643-30-7 ]

Product Details of [ 1643-30-7 ]

Calculated chemistry of [ 1643-30-7 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1643-30-7 ]

Application In Synthesis of [ 1643-30-7 ]

[ 1643-30-7 ] Synthesis Path-Downstream 1~4

Technical Information

Related Functional Groups of [ 1643-30-7 ]

Aryls

Bromides

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1643-30-7 ]