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[ CAS No. 1150114-78-5 ]

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2D 3D

Chemical Structure| 1150114-78-5

Chemical Structure| 1150114-78-5

Structure of 1150114-78-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1150114-78-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1150114-78-5 ]

SDS

Alternatived Products of [ 1150114-78-5 ]

Product Details of [ 1150114-78-5 ]

CAS No. :	1150114-78-5	MDL No. :	MFCD06656269
Formula :	C₇H₆BClO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	184.38 g/mol	Pubchem ID :	2763239
Synonyms :

Calculated chemistry of of [ 1150114-78-5 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.67
TPSA :	57.53 Å²

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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	-0.17
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	0.06
Consensus Log Po/w :	0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.92 mg/ml ; 0.0158 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	3.56 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	2.59 mg/ml ; 0.014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Safety of [ 1150114-78-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1150114-78-5 ]

* 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 [ 1150114-78-5 ]
Downstream synthetic route of [ 1150114-78-5 ]

[ 1150114-78-5 ] Synthesis Path-Upstream 1~1

1
[ 76-09-5 ]
[ 1150114-78-5 ]
[ 1112209-14-9 ]

Reference： [1] Molecules, 2013, vol. 18, # 10, p. 12346 - 12367

[ 1150114-78-5 ] Synthesis Path-Downstream 1~11

1
[ 1445890-19-6 ]
[ 1150114-78-5 ]
[ 1445890-38-9 ]

Yield	Reaction Conditions	Operation in experiment
81%	With potassium phosphate; di-tert-butyl[dichloro({di-tert-butyl[4-(dimethylamino)phenyl]phosphaniumyl})palladio][4-(dimethylamino)phenyl]phosphanium; In 1,2-dimethoxyethane; water; at 110.0℃; for 0.75h;Sealed tube;	Step 1: N-{4-[3-(2-chloro-5-formylphenyl)-4-(1-[2-(trimethylsilyl)ethoxy]methyl}-1H-1,2,4-triazol-3-yl)-1H-pyrazol-1-yl]-5-methylpyridin-2-yl}acetamide A mixture of N-{4-[3-iodo-4-(1-[2-(trimethylsilyl)ethoxy]methyl}-1H-1,2,4-triazol-3-yl)-1H-pyrazol-1-yl]-5-methylpyridin-2-yl}acetamide (0.30 g, 0.56 mmol), <strong>[1150114-78-5](2-chloro-5-formylphenyl)boronic acid</strong> (0.21 g, 1.11 mmol), bis(di-tert-butyl(4-dimethylaminophenyl)phosphine) dichloropalladium(II) (0.079 g, 0.11 mmol) and potassium phosphate (0.35 g, 1.67 mmol) in DME (8 mL) and water (0.4 mL) was allowed to stir at 110 C. in a sealed vessel for 45 min and was then diluted with aqueous sodium bicarbonate and extracted with EtOAc. The organic solutions were combined, dried over Na2SO4, filtered and concentrated. The residue was purified by column chromatography to give N-{4-[3-(2-chloro-5-formylphenyl)-4-(1-[2-(trimethylsilyl)ethoxy]methyl}-1H-1,2,4-triazol-3-yl)-1H-pyrazol-1-yl]-5-methylpyridin-2-yl}acetamide (0.25 g, 81%). LCMS (AA): m/z=552 (M+H).

Reference： [1]Patent: US2013/165464,2013,A1 .Location in patent: Paragraph 0904

2
[ 1150114-78-5 ]
[ 1544673-54-2 ]

Reference： [1]Molecules,2013,vol. 18,p. 12346 - 12367

3
[ 1150114-78-5 ]
[ 1544673-71-3 ]

Reference： [1]Molecules,2013,vol. 18,p. 12346 - 12367

4
[ 1150114-78-5 ]
[ 1544673-40-6 ]

Reference： [1]Molecules,2013,vol. 18,p. 12346 - 12367

5
[ 1150114-78-5 ]
C₁₄H₂₀BClO₅S [ No CAS ]

Reference： [1]Molecules,2013,vol. 18,p. 12346 - 12367

6
[ 76-09-5 ]
[ 1150114-78-5 ]
[ 1112209-14-9 ]

Yield	Reaction Conditions	Operation in experiment
	With magnesium sulfate; In methanol; at 20.0℃; for 6.0h;	General procedure: To a mixture of a4-formylbenzenboronic acid (1a, 375 mg, 2.50 mmol), pinacol (355 mg, 3.00 mmol) and anhydrous magnesium sulfate (625 mg, 5.00 mmol), methanol was added (12.50 mL). The mixture was stirred at room temperature for 6 h. After the reaction was completed, the crude solution was filtered, and then sodium borohydride (47 mg, 1.25 mmol) was added to the filtrate. Afterwards, the reaction mixture was stirred for an additional 5 h. Once the reaction was completed, the reaction mixture was filtered and the filtrate was concentrated in vacuo to give the desired product 2a as a white solid (m.p. 75-77 C) in88% yield (513 mg). 1H-NMR (CD3OD-d4) delta ppm 7.71 (d, J = 8.0 Hz, 2H), 7.35 (d, J = 7.8 Hz, 2H),4.62 (s, 2H), 1.34 (s, 12H); 13C-NMR (CD3OD-d4) delta ppm 146.23, 135.93, 127.26, 85.19, 65.24, 25.34;11B-NMR (CDCl3) delta ppm 34.82.

Reference： [1]Molecules,2013,vol. 18,p. 12346 - 12367

7
[ 109-04-6 ]
[ 1150114-78-5 ]
4-chloro-3-(pyridine-2-yl)benzaldehyde [ No CAS ]

Reference： [1]Organic Letters,2016,vol. 18,p. 5492 - 5495

8
[ 109-04-6 ]
[ 1150114-78-5 ]
3-(pyridin-2-yl)-4-((trifluoromethyl)thio)benzaldehyde [ No CAS ]

Reference： [1]Organic Letters,2016,vol. 18,p. 5492 - 5495

9
[ 108-86-1 ]
[ 1150114-78-5 ]
2-chloro-1,1'-biphenyl-5-carboxaldehyde [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In ethanol; at 80.0℃; for 12.0h;Inert atmosphere;	General procedure: The bromobenzene (1 equiv) and (3-formylphenyl)boronic acid (1 equiv) were dissolved in a mixture of 1M sodium carbonate solution (15 mL), EtOH (5 mL) and toluene 15 mL). After nitrogen substitution, Pd(PPh3)4 (0.05 equiv) wasadded. The reaction mixture was stirred at 80 C under nitrogen atmosphere for 12 h. The reaction mixture was cooled, and wate r(15 mL) was added. The mixture was diluted with ethyl acetate(15 mL), and the insoluble material was filtered off through Celite. The organic layer of the filtrate was washed with brine, dried over anhydrous sodium sulfate, and concentrated in vacuo. The residue was purified by column chromatography using a mixture of petroleum ether/ethyl acetate (10:1, v/v) as eluent to afford the desired product as a solid.

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 179,p. 608 - 622

10
[ 1150114-78-5 ]
C₂₂H₁₉ClFNO₃ [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 179,p. 608 - 622

11
[ 1150114-78-5 ]
2-(4-(((6-chloro-[1,1'-biphenyl]-3-yl)methyl)amino)-2-fluorophenoxy)acetic acid [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 179,p. 608 - 622

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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
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P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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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.
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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.
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