[ CAS No. 355386-94-6 ] {[proInfo.proName]}

Name: 355386-94-6|Quinolin-5-ylboronic acid|97%
Brand: Ambeed
SKU: A273196
Price: 100.0 USD
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2D 3D

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Quality Control of [ 355386-94-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 355386-94-6 ]

SDS Specification

Alternatived Products of [ 355386-94-6 ]

Product Details of [ 355386-94-6 ]

CAS No. :	355386-94-6	MDL No. :	MFCD03095058
Formula :	C₉H₈BNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NWIJBOCPTGHGIK-UHFFFAOYSA-N
M.W :	172.98	Pubchem ID :	5153389
Synonyms :

Calculated chemistry of [ 355386-94-6 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.57
TPSA :	53.35 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	-0.09
Log Po/w (MLOGP) :	0.04
Log Po/w (SILICOS-IT) :	-0.17
Consensus Log Po/w :	0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.37 mg/ml ; 0.0079 mol/l
Class :	Soluble
Log S (Ali) :	-1.8
Solubility :	2.72 mg/ml ; 0.0158 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.448 mg/ml ; 0.00259 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Safety of [ 355386-94-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 355386-94-6 ]

* 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 [ 355386-94-6 ]
Downstream synthetic route of [ 355386-94-6 ]

[ 355386-94-6 ] Synthesis Path-Upstream 1~7

1
[ 4964-71-0 ]
[ 5419-55-6 ]
[ 355386-94-6 ]

Yield	Reaction Conditions	Operation in experiment
76%	Stage #1: With n-butyllithium In tetrahydrofuran at -78℃; for 2 h; Inert atmosphere Stage #2: at 20℃;	In a 100 ml three-necked flask, compound 6 (10 mmol, 2.08 g) and THF (50 ml) were added, and n-butyllithium (11 mmol, 1.6 M, 6.88 ml) was slowly added dropwise under a nitrogen atmosphere at -78°C. The solution was added dropwise at -78. After reacting at 2C for 2 hours, 5 ml of a THF solution of triisopropyl borate (15 mmol, 3.03 g) was slowly added dropwise to the reaction system. After the addition was completed, the mixture was slowly warmed up to room temperature and stirred overnight. After the disappearance of the starting material by TLC, the reaction was completed. The mixture was quenched with dilute hydrochloric acid (20percent, 20 ml), stirred at room temperature for 3 hours, then extracted with ethyl acetate (50 ml3), and the combined organic phases were washed with saturated brine (100 ml3) and dried over anhydrous sodium sulfate. The organic phase was concentrated and purified by column chromatography to give compound 5 (7.6 mmol, 1.31 g, 76percent).

Reference： [1] Patent: CN107814795, 2018, A, . Location in patent: Paragraph 0014; 0016

2
[ 1006-50-4 ]
[ 688-74-4 ]
[ 355386-94-6 ]

Reference： [1] Patent: US2002/19527, 2002, A1,

3
[ 4964-71-0 ]
[ 121-43-7 ]
[ 355386-94-6 ]

Reference： [1] Heterocycles, 2005, vol. 65, # 10, p. 2505 - 2511

4
[ 4964-71-0 ]
[ 355386-94-6 ]

Reference： [1] Journal of Organic Chemistry, 2013, vol. 78, # 13, p. 6427 - 6439

5
[ 611-34-7 ]
[ 355386-94-6 ]

Reference： [1] Patent: US2002/19527, 2002, A1,

6
[ 91-22-5 ]
[ 355386-94-6 ]

Reference： [1] Patent: CN107814795, 2018, A,

7
[ 1435615-10-3 ]
[ 355386-94-6 ]
[ 1432597-26-6 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 11, p. 3248 - 3252