[ CAS No. 269410-07-3 ] {[proInfo.proName]}

Name: 269410-07-3|2,2-(1,2-Phenylene)bis[4,4,5,5-tetramethyl-1,3,2-dioxaborolane]|98%
Brand: Ambeed
SKU: A643107
Rating: 97 (32 reviews)

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

2D 3D

Structure of 269410-07-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 269410-07-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 269410-07-3 ]

SDS Specification

Alternatived Products of [ 269410-07-3 ]

Product Details of [ 269410-07-3 ]

CAS No. :	269410-07-3	MDL No. :	MFCD28969469
Formula :	C₁₈H₂₈B₂O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VCTMQXIOUDZIGS-UHFFFAOYSA-N
M.W :	330.03	Pubchem ID :	21923918
Synonyms :

Calculated chemistry of [ 269410-07-3 ]

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.39
TPSA :	36.92 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.39
Solubility :	0.0134 mg/ml ; 0.0000407 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.36
Solubility :	0.0143 mg/ml ; 0.0000433 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.57
Solubility :	0.00089 mg/ml ; 0.0000027 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.83

Safety of [ 269410-07-3 ]

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

Application In Synthesis of [ 269410-07-3 ]

* 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 [ 269410-07-3 ]
Downstream synthetic route of [ 269410-07-3 ]

[ 269410-07-3 ] Synthesis Path-Upstream 1~6

1
[ 108-86-1 ]
[ 73183-34-3 ]
[ 269410-07-3 ]
[ 196212-27-8 ]

Reference： [1] Journal of the American Chemical Society, 2016, vol. 138, # 27, p. 8408 - 8411

2
[ 591-50-4 ]
[ 73183-34-3 ]
[ 269410-07-3 ]
[ 24388-23-6 ]
[ 196212-27-8 ]

Reference： [1] Journal of the American Chemical Society, 2016, vol. 138, # 27, p. 8408 - 8411
[2] Journal of the American Chemical Society, 2016, vol. 138, # 27, p. 8408 - 8411

3
[ 591-50-4 ]
[ 195062-59-0 ]
[ 269410-07-3 ]
[ 196212-27-8 ]

Reference： [1] Journal of the American Chemical Society, 2016, vol. 138, # 27, p. 8408 - 8411

4
[ 108-86-1 ]
[ 73183-34-3 ]
[ 269410-07-3 ]
[ 24388-23-6 ]
[ 196212-27-8 ]

Reference： [1] Journal of the American Chemical Society, 2016, vol. 138, # 27, p. 8408 - 8411

5
[ 591-50-4 ]
[ 73183-34-3 ]
[ 269410-07-3 ]
[ 196212-27-8 ]

Reference： [1] Journal of the American Chemical Society, 2016, vol. 138, # 27, p. 8408 - 8411

6
[ 95-50-1 ]
[ 25015-63-8 ]
[ 870195-94-1 ]
[ 269410-07-3 ]
[ 24388-23-6 ]

Reference： [1] Electrochimica Acta, 2005, vol. 50, # 25-26 SPEC. ISS., p. 4897 - 4901

[ 269410-07-3 ] Synthesis Path-Downstream 1~81

1
[ 583-55-1 ]
[ 25015-63-8 ]
[ 269410-07-3 ]
[ 269410-06-2 ]

Yield	Reaction Conditions	Operation in experiment
		[00365] In a reaction tube under nitrogen, a mixture of PdCl2(dppf)CH2Cl2 (21 mg; 0.026 mmol) and triethylamine (0.34 ml; 2.44 mmol) in dioxane (2.5 ml; dried over 4 A sieves) was sealed and stirred at 80 C. overnight (18 h). After cooling to room temperature, HB(pin) (0.19 ml; 1.31 mmol) was added followed by 1-bromo-2-iodo-benzene (245 mg; 0.866 mmol) in dioxane (2.5 ml; dried over 4 A sieves) and the reaction mixture was stirred at 80 C. GC analysis after 2 days detected the monoborate at 8.9 minutes and the diborate at 12.9 minutes.

Reference： [1]Patent: US6680401,2004,B1 .Location in patent: Page column 57

2
[ 25015-63-8 ]
[ 583-53-9 ]
[ 269410-07-3 ]
[ 24388-23-6 ]
[ 269410-06-2 ]

Reference： [1]Electrochimica Acta,2005,vol. 50,p. 4897 - 4901

3
[ 25015-63-8 ]
[ 583-53-9 ]
[ 269410-07-3 ]
[ 24388-23-6 ]

Reference： [1]Electrochimica Acta,2005,vol. 50,p. 4897 - 4901

4
[ 615-42-9 ]
[ 25015-63-8 ]
[ 857934-82-8 ]
[ 269410-07-3 ]
[ 24388-23-6 ]

Reference： [1]Electrochimica Acta,2005,vol. 50,p. 4897 - 4901

5
[ 95-50-1 ]
[ 25015-63-8 ]
[ 870195-94-1 ]
[ 269410-07-3 ]
[ 24388-23-6 ]

Reference： [1]Electrochimica Acta,2005,vol. 50,p. 4897 - 4901

6
[ 269410-07-3 ]
C₅₆H₆₉BrN₄O₂ [ No CAS ]
C₆₈H₈₅BN₄O₄ [ No CAS ]

Reference： [1]Tetrahedron Letters,2009,vol. 50,p. 3333 - 3337

7
[ 269410-07-3 ]
[ 35510-03-3 ]
[ 525-18-8 ]

Reference： [1]Synlett,2009,p. 3147 - 3150

8
[ 269410-07-3 ]
[ 3433-80-5 ]
[ 86-73-7 ]

Reference： [1]Synlett,2009,p. 3147 - 3150

9
[ 872-31-1 ]
[ 269410-07-3 ]
[ 1221184-53-7 ]