[ CAS No. 88345-89-5 ] {[proInfo.proName]}

Name: 88345-89-5|3-Bromo-4-phenylpyridine|97%
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3d Animation Molecule Structure of 88345-89-5

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Quality Control of [ 88345-89-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 88345-89-5 ]

Product Details of [ 88345-89-5 ]

CAS No. :	88345-89-5	MDL No. :	MFCD04114247
Formula :	C₁₁H₈BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LVNPADQPUYHCOR-UHFFFAOYSA-N
M.W :	234.09	Pubchem ID :	2762928
Synonyms :

Calculated chemistry of [ 88345-89-5 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.37
TPSA :	12.89 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	3.7
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.0291 mg/ml ; 0.000124 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.181 mg/ml ; 0.000774 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.4
Solubility :	0.00093 mg/ml ; 0.00000397 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Safety of [ 88345-89-5 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 88345-89-5 ]

* 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 [ 88345-89-5 ]
Downstream synthetic route of [ 88345-89-5 ]

[ 88345-89-5 ] Synthesis Path-Upstream 1~1

1
[ 626-55-1 ]
[ 98-80-6 ]
[ 91182-50-2 ]
[ 88345-89-5 ]
[ 27012-25-5 ]

Reference： [1] Organic Letters, 2017, vol. 19, # 21, p. 5772 - 5775
[2] Chemical Communications, 2012, vol. 48, # 96, p. 11769 - 11771

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Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
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Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: tetrahydrofuran / 0.5 h / -55 °C 2: 1.) Zn, 2.) CuCN, LiCl 3: sulfur / decahydronaphthalene / Heating
	Multi-step reaction with 2 steps 1: tetrahydrofuran / 0.25 h / -20 °C 2: 1) CuI, methyl sulfide, 2) p-chloranil / 1) THF, -20 deg C, 15 min, then r.t. 15 min, 2) toluene, reflux, 10 h
	Multi-step reaction with 2 steps 1: tetrahydrofuran / 0.25 h / -20 °C 2: 2) o-chloranil / 1) THF, -20 deg C, 15 min, 2) toluene, reflux, 6 h

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; copper(l) iodide; sodium carbonate / water; propan-1-ol / 0.25 h / 120 °C / Inert atmosphere; Microwave irradiation 2: trifluoroacetic acid / dichloromethane / 1.5 h / 20 °C
	Multi-step reaction with 2 steps 1.1: copper(l) iodide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate / water; 1,2-dimethoxyethane; ethanol / 0.17 h / 20 °C / Inert atmosphere 1.2: 0.25 h / 120 °C / Microwave irradiation; Inert atmosphere 2.1: trifluoroacetic acid / dichloromethane / 3 h / 20 °C

Yield	Reaction Conditions	Operation in experiment
66.3%	With copper(l) iodide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate In propan-1-ol; water at 120℃; for 0.25h; Inert atmosphere; Microwave irradiation;
66%	Stage #1: N-tert-Butoxycarbonyl-1-amino-3-propyne With copper(l) iodide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate In 1,2-dimethoxyethane; ethanol; water at 20℃; for 0.166667h; Inert atmosphere; Stage #2: 3-bromo-4-phenylpyridine In 1,2-dimethoxyethane; ethanol; water at 120℃; for 0.25h; Microwave irradiation; Inert atmosphere;	1 Compound J-Boc: tert-butyl (3-(4-phenylpyridin-3-yl)prop-2-yn-1-yl)carbamate. To a Biotage 2.0-5.0 mL microwave tube containing N-Boc-propargylamine (167 mg, 1.07 mmol) under a blanket of argon(g) was added degassed DME/EtOH 50:50 (1.0 mL) followed by a slurry of tetrakis(triphenylphosphine)palladium(0) (102 mg, 0.080 mmol) in degassed DME/EtOH 50:50 (1.0 mL) followed by cuprous iodide (25.0 mg, 0.131 mmol). To the vigorously stirred suspension was added sodium carbonate (253 mg, 2.38 mmol) dissolved in degassed water (ca. 1.5 ml_). The tube was purged with argon, stirred at ambient temperature for ten minutes followed by the addition of a solution of 3-bromo-4-phenylpyridine (252 mg, 1.07 mmol). The tube was purged with argon, capped and placed in a Biotage Initiator-·- microwave and heated to 120 °C for 15 minutes on normal absorption level. The contents of the flask were transferred to a sintered glass funnel containing anhydrous Na2S04. The crude material was eluted with dichloromethane. The solvent was removed in vacuo and the residue was chromatographed on silica gel (EtOAc/Hex, 25:75, v/v Rf = 0.16) to afford J-Boc (219.9 mg, (0277) 66% yield) as a red oil: 1 H NMR (500 MHz ,CDCI3) d = 8.73 (br. s., 1 H), 8.55 (br. s., 1 H), 7.68 - 7.57 (m, 2 H), 7.53 - 7.38 (m, 3 H), 7.36 - 7.27 (m, 1 H), 4.73 (br. s., 1 H), 4.11 - 3.99 (m, 2 H), 1.48 - 1.42 (m, 9 H).

Yield	Reaction Conditions	Operation in experiment
40.3%	With trans-bis(triphenylphosphine)palladium dichloride; sodium carbonate In 1,2-dimethoxyethane; ethanol; water at 140℃; for 0.0666667h; Inert atmosphere; Microwave irradiation;
40%	With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate In 1,2-dimethoxyethane; ethanol; water at 140℃; for 0.0666667h; Microwave irradiation; Inert atmosphere;	1 Compound X-Boc: tert-butyl ((5-(4-phenylpyridin-3-yl)furan-2- yl)methyl)carbamate. To a Biotage 2.0-5.0 mL microwave tube containing 5-((tert- butoxycarbonyl)aminomethyl)furan-2-boronic acid (205. mg, 0.849 mmol) under a blanket of argon(g) was added degassed DME/H20/EtOH 7:3:2 (1.50 mL) followed by trans- dichlorobis(triphenylphosphine)palladium(ll) (16. mg, 0.023 mmol) followed by a solution of sodium carbonate (132. mg, 1.25 mmol) in degassed H2O (0.65 mL). The resultant mixture was stirred under argon^ for 5 minutes followed by the addition of a solution of 3-bromo-4- phenylpyridine (221 mg, 0.946 mmol) in degassed DME/H20/EtOH 7:3:2 (1.00 mL). The tube was purged with argon^, capped and placed in a Biotage Initiator-·- microwave and heated to 140 °C for 4 minutes on normal absorption level. The contents of the flask were transferred to an Erlenmeyer flask containing 5g of anhydrous Na2S04, with the aid of CH2CI2, and subsequently diluted to 50 mL with additional CH2CI2. The Na2S04 was removed by gravity filtration, the solvent was removed in vacuo and the residue was chromatographed on silica gel (EtOAc/Hex, 25:75, v/v Rf = 0.13-0.21) to afford X-Boc (118. mg, 40% yield) as a colorless oil: 1 H NMR (300 MHz, CDCI3) d = 8.80 (br. s., 1 H), 8.37 (br. s., 1 H), 7.30 - 7.21 (m, 5 H), 7.18 - 7.02 (m, 5 H), 5.96 (d, J = 3.0 Hz, 1 H), 5.65 (d, J = 3.0 Hz, 1 H), 4.64 (br. s., 1 H), 4.05 (d, J = 5.3 Hz, 2 H), 1.41 - 1.16 (m, 9 H).

[ CAS No. 88345-89-5 ] {[proInfo.proName]}

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