[ CAS No. 870718-06-2 ] {[proInfo.proName]}

Name: 870718-06-2|(2,4-Difluoro-3-formylphenyl)boronic acid|95%
Brand: Ambeed
SKU: A506230
Price: 17.0 USD
Availability: InStock
Rating: 96 (26 reviews)

,{[proInfo.pro_purity]}

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

2D 3D

Structure of 870718-06-2 * Storage: {[proInfo.prStorage]}

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 870718-06-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 870718-06-2 ]

SDS Specification

Alternatived Products of [ 870718-06-2 ]

Product Details of [ 870718-06-2 ]

CAS No. :	870718-06-2	MDL No. :	MFCD04974116
Formula :	C₇H₅BF₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PVAWONNALJEQJH-UHFFFAOYSA-N
M.W :	185.92	Pubchem ID :	3288955
Synonyms :

Calculated chemistry of [ 870718-06-2 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.57
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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	5.73 mg/ml ; 0.0308 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	10.0 mg/ml ; 0.054 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	2.97 mg/ml ; 0.016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Safety of [ 870718-06-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 870718-06-2 ]

* 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 [ 870718-06-2 ]
Downstream synthetic route of [ 870718-06-2 ]

[ 870718-06-2 ] Synthesis Path-Upstream 1~1

1
[ 68-12-2 ]
[ 870718-06-2 ]

Reference： [1] European Journal of Organic Chemistry, 2009, # 25, p. 4325 - 4332

[ 870718-06-2 ] Synthesis Path-Downstream 1~21

1
6-butyl-2-(2',4'-difluorophenyl)-(N-B)-1,3,6,2-dioxazaborocane [ No CAS ]
[ 68-12-2 ]
[ 870718-06-2 ]

Reference： [1]European Journal of Organic Chemistry,2009,p. 4325 - 4332

2
[ 452967-47-4 ]
[ 870718-06-2 ]
[ 1187822-17-8 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In water; toluene; acetonitrile; at 75℃; for 26h;Inert atmosphere;	3.1 3-[2-(4-Chlorophenyl)imidazo[1,2-a]pyridin-6-yl]-2,6-difluorobenzaldehyde 500 mg of 6-bromo-2-(4-chlorophenyl)imidazo[1,2-a]pyridine (compound obtained according to the protocol described in Example 1.1), 364 mg of <strong>[870718-06-2]2,4-difluoro-3-formylbenzeneboronic acid</strong> and 93 mg of tetrakis(triphenylphosphine)palladium are placed under a stream of argon in a round-bottomed flask comprising a mixture, degassed beforehand under a stream of argon, of 5 ml of acetonitrile, 5 ml of toluene and 6 ml of a 2M sodium carbonate solution. After heating at 75 C. for 24 h, 60 mg of <strong>[870718-06-2]2,4-difluoro-3-formylbenzeneboronic acid</strong>, 18 mg of catalyst and a mixture of 2 ml of acetonitrile, 2 ml of toluene and 2 ml of a 2M sodium carbonate solution are added. Heating at 75 C. is continued for 2 hours. The reaction mixture is allowed to return to ambient temperature and is diluted with ethyl acetate and water. The organic phase is subsequently separated and dried. The solvent is concentrated under reduced pressure. The residue is purified by chromatography on silica gel, elution being carried out with a dichloromethane/ethyl acetate mixture. 340 mg of compound are obtained. 1H NMR spectrum (d6-DMSO, delta in ppm): from 7.4 to 7.6 (m, 4H); 7.7 (d, 1H); from 8.0 to 8.1 (m, 3H); 8.5 (s, 1H); 8.85 (s, 1H); 10.35 (s, 1H). M+H=369.

Reference： [1]Patent: US2011/65699,2011,A1 .Location in patent: Page/Page column 9-10

3
[ 870718-06-2 ]
[ 1352813-46-7 ]

Yield	Reaction Conditions	Operation in experiment
		Step 1 : Compound 48-1 (0.311 g, 1.67mmol) was dissolved in THF/MeOH (1 :1, 8mL). NaBH4 (0.0995g, 2.5mmol) was added. After 4h, saturated NH C1 and 1.ON HC1 were added to pH 2-3. Extraction with ether, drying (MgS04), and concentration left Compound 48-2 as a white solid.

Reference： [1]Patent: WO2011/159657,2011,A1 .Location in patent: Page/Page column 70

4
[ 57-48-7 ]
[ 870718-06-2 ]
C₆H₁₂O₆*C₇H₅BF₂O₃ [ No CAS ]