[ CAS No. 1379476-75-1 ] {[proInfo.proName]}

Name: 1379476-75-1|(6-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-5-methylpyridin-3-yl)boronic acid|95%
Brand: Ambeed
SKU: A355296
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2D 3D

Structure of 1379476-75-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1379476-75-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1379476-75-1 ]

SDS Specification

Alternatived Products of [ 1379476-75-1 ]

Product Details of [ 1379476-75-1 ]

CAS No. :	1379476-75-1	MDL No. :	MFCD23701644
Formula :	C₁₅H₂₄BN₃O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHPCJQQHZGRNDJ-UHFFFAOYSA-N
M.W :	321.18	Pubchem ID :	71463922
Synonyms :

Calculated chemistry of [ 1379476-75-1 ]

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.23
TPSA :	86.13 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	-0.63
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	-0.93
Consensus Log Po/w :	-0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	1.07 mg/ml ; 0.00335 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.725 mg/ml ; 0.00226 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	3.5 mg/ml ; 0.0109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.05

Safety of [ 1379476-75-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1379476-75-1 ]

* 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 [ 1379476-75-1 ]

[ 1379476-75-1 ] Synthesis Path-Downstream 1~2

1
[ 1801340-63-5 ]
[ 1379476-75-1 ]
[ 1801340-93-1 ]

Yield	Reaction Conditions	Operation in experiment
36%	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂ In 1,4-dioxane; water at 80 - 85℃; for 16.5h; Inert atmosphere;	60 Example 60: tert-Butyl 4-(5-(l-isopropyl-7-methyl-6-(((6-methyl-2-oxo-4-propyl-l,2-dihydro pyridin-3-yl)methyl)carbamoyl)-lH-indol-4-yl)-3-methylpyridin-2-yl) piperazine-1- carboxylate To a solution of 4-bromo-l-isopropyl-7-methyl-N-((6-methyl-2-oxo-4- propyl- 1,2-dihydro pyridin-3-yl)methyl)-lH-indole-6-carboxamide (Example 30, 300 mg, 0.654 mmol) and (6-(4-(tert-butoxy carbonyl)piperazin-l-yl)-5-methylpyridin-3- yl)boronic acid (294 mg, 0.916 mmol) in 1,4-dioxane (5 mL) was added water (2.500 mL) and bubbled argon gas for 30 minutes. PdCi2(dppf)-CH2Ci2 adduct (53.4 mg, 0.065 mmol) was added and the reaction mass was stirred at 80-85 °C for 16 h. After completion of reaction, the reaction mixture was cooled to RT, filtered through celite, added water, extracted with ethyl acetate, concentrated and purified by column chromatography (silica gel, 5 % MeOH in chloroform) to obtain the title compound. Yield (36 ); JH NMR (CDC13, 300 MHz): δ 11.47 (s, 1H), 8.30 (s, 1H), 8.02 (s, 1H), 7.72 (s, 1H), 7.61 (s, 1H), 6.90 (s, 1H), 6.53 (s, 1H), 5.88 (s, 1H), 5.22 (s, 1H), 4.30 (s, 2H), 3.48 (bs, 4H), 3.06 (bs, 4H), 2.66 (s, 3H), 2.49 (m, 2H), 2.32 (s, 3H), 2.10 (s, 3H), 1.53 (m, 2H), 1.46 (d, 6H, J=6.6Hz), 1.42 (s, 9H), 0.95 (m, 3H); MS (ESI+): m/z 654 (M- 1)+; HPLC purity 97.48 %

Reference： [1]Current Patent Assignee: PIRAMAL ENTERPRISES LIMITED - WO2015/104677, 2015, A1 Location in patent: Page/Page column 97-98

2
[ 1379476-75-1 ]
[ 312512-38-2 ]
[ 2230613-87-1 ]

Yield	Reaction Conditions	Operation in experiment
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate In water; N,N-dimethyl-formamide at 100℃;

Reference： [1]Boezio, Alessandro A.; Andrews, Kristin; Boezio, Christiane; Chu-Moyer, Margaret; Copeland, Katrina W.; DiMauro, Erin F.; Foti, Robert S.; Fremeau, Robert T.; Gao, Hua; Geuns-Meyer, Stephanie; Graceffa, Russell F.; Gunaydin, Hakan; Huang, Hongbing; La, Daniel S.; Ligutti, Joseph; Moyer, Bryan D.; Peterson, Emily A.; Yu, Violeta; Weiss, Matthew M. [Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 11, p. 2103 - 2108]

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H410	Very toxic to aquatic life with long-lasting effects
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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

[ CAS No. 1379476-75-1 ] {[proInfo.proName]}

Quality Control of [ 1379476-75-1 ]

Related Doc. of [ 1379476-75-1 ]

Product Details of [ 1379476-75-1 ]

Calculated chemistry of [ 1379476-75-1 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1379476-75-1 ]

Application In Synthesis of [ 1379476-75-1 ]

[ 1379476-75-1 ] Synthesis Path-Downstream 1~2

Related Functional Groups of [ 1379476-75-1 ]

Organoboron

Amides

Related Parent Nucleus of [ 1379476-75-1 ]

Pyridines

Piperazines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1379476-75-1 ]

Related Parent Nucleus of
[ 1379476-75-1 ]