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[ CAS No. 114772-38-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

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2D 3D

Chemical Structure| 114772-38-2

Chemical Structure| 114772-38-2

Structure of 114772-38-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 114772-38-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 114772-38-2 ]

SDS Specification

Alternatived Products of [ 114772-38-2 ]

Product Citations

Product Details of [ 114772-38-2 ]

CAS No. :	114772-38-2	MDL No. :	MFCD06200816
Formula :	C₁₅H₁₃BrO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RMXGTMRDXKUUDJ-UHFFFAOYSA-N
M.W :	305.17	Pubchem ID :	11012181
Synonyms :

Calculated chemistry of [ 114772-38-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.99
TPSA :	26.3 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	4.57
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	4.04
Log Po/w (SILICOS-IT) :	4.45
Consensus Log Po/w :	3.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.84
Solubility :	0.00441 mg/ml ; 0.0000144 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.85
Solubility :	0.00435 mg/ml ; 0.0000143 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.23
Solubility :	0.000178 mg/ml ; 0.000000583 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

Safety of [ 114772-38-2 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3261
Hazard Statements:	H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 114772-38-2 ]

* 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 [ 114772-38-2 ]

[ 114772-38-2 ] Synthesis Path-Downstream 1~5

1
[ 50790-93-7 ]
[ 114772-38-2 ]
4'-(2-Butyl-imidazol-1-ylmethyl)-biphenyl-2-carboxylic acid methyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 877 - 885

2
[ 57113-90-3 ]
[ 114772-38-2 ]
[ 150058-11-0 ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 2182 - 2195

3
[ 1019-85-8 ]
[ 114772-38-2 ]
methyl 4'-[(2-p-chlorophenyl-1H-benzimidazol-1-yl)methyl]biphenyl-2-carboxylate [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,2004,vol. 41,p. 621 - 625

4
[ 114772-38-2 ]
[ 152628-03-0 ]
[ 884330-11-4 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; In N,N-dimethyl acetamide; at 80 - 85℃; for 2 - 3h;	EXAMPLE 17; PREPARATION OF METHYL 4.-[2-n-PROPYL-4- METHYL-6-CARBOXYLIC ACID-BENZIMIDAZOL-1-YL] -METHYL-BIPHENYL-2-CARBOXYLATE (FORMULA XIV); 10 g of 2-n-propyl-4-methyl-benzimidazole-6-carboxylic acid of Example 1 , 19.8 g of 4'-(bromomethyl)biphenyl-2-carboxylate, and 6.4 g of potassium hydroxide were charged into a round bottom flask containing 100 ml of N,N- dimethyl acetamide. The contents were heated to 80-85 C and stirred for 2-3 hours. Reaction completion was confirmed by thin layer chromatography and the mass was cooled to 25-35 C. Charged 100 ml of water and extracted the product with ethyl acetate (3 x 450 ml). Organic layer was washed with water (2 x 100 ml) and then the solvent was distilled completely under vacuum. 100 ml of acetone was charged to the residue at room temperature and stirred for 30-45 minutes. Filtered the solid and washed with acetone (20 ml). Dried the solid at 50-55 C for 4-5 hours to get 21 g of the title compound.

Reference： [1]Patent: WO2006/44754,2006,A2 .Location in patent: Page/Page column 36

5
[ 114772-38-2 ]
[ 152628-03-0 ]
[ 528560-93-2 ]

Yield	Reaction Conditions	Operation in experiment
92.1%		Experiment IV: Preparation of 4'-(l,4'-dimethyl-2'-propyl-lH- [2,5']benzimidazolyl-3'-ylmethyl)biphenyl-2-carboxylic acid methyl ester (IX).Sodium hydroxide (10 gms, mol) dissolved in water (11 ml) was added to a round bottomed flask containing DMF (20 ml) at 0-5 C. 2-n-propyl-4-methyl-6-(l- methylbenzimidazol-2-yl)-lH-benzimidazole (55 gms, 0.181 mol) dissolved in DMF (200 ml) was added slowly to the above mass at same temperature and stirring was continued at the same temperature for 30 min. 4'-(bromomethyl)-[l,l'- biphenyl]-2-carboxylic acid methyl ester (55 gms, 0.181 mol) in 100 ml of DMF was added slowly to the above reaction mass at same temperature for 30 min. After the reaction was completed, the reaction mass was poured into ice cold water (1 Lt) with continuous stirring. The obtained precipitate was filtered and the wet cake was washed with cold water (1 Lt) and dried at room temperature to yield 4'-(l,4'- dimethyl-2' -propyl- 1 H-[2,5 ' ]benzimidazolyl-3 ' -ylmethyl)biphenyl-2-carboxylic acid methyl ester (88 gms, Yield : 92.1%).

Reference： [1]Patent: WO2012/28925,2012,A2 .Location in patent: Page/Page column 20

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Isomers

Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Bouveault-Blanc Reduction ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Ester Cleavage ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reactions with Organometallic Reagents ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling

Historical Records

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[ 114772-38-2 ]

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
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P211	Do not spray on an open flame or other ignition source.
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P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
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P230	Keep wetted
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P262	Do not get in eyes, on skin, or on clothing.
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P285	In case of inadequate ventilation wear respiratory protection.
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Response
Code	Phrase
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P304	IF INHALED:
P305	IF IN EYES:
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P321
P322
P330	Rinse mouth.
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P378
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
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.
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.
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.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
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:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
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P401
P402	Store in a dry place.
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P411
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P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
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P501	Dispose of contents/container to ...
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Ghs Hazard Statements

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
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H230	May react explosively even in the absence of air
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
H250	Catches fire spontaneously if exposed to air
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H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
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H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
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H316	Causes mild skin irritation
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H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
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H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
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H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
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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