[ CAS No. 352303-67-4 ] {[proInfo.proName]}

Name: 352303-67-4|(2-Fluoro-3-methoxyphenyl)boronic acid|97%
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SKU: A193379
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2D 3D

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Quality Control of [ 352303-67-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 352303-67-4 ]

SDS Specification

Alternatived Products of [ 352303-67-4 ]

Product Details of [ 352303-67-4 ]

CAS No. :	352303-67-4	MDL No. :	MFCD02094728
Formula :	C₇H₈BFO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCKZNMSBFBPDPM-UHFFFAOYSA-N
M.W :	169.95	Pubchem ID :	4985744
Synonyms :		Chemical Name :	(2-Fluoro-3-methoxyphenyl)boronic acid

Calculated chemistry of [ 352303-67-4 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.72
TPSA :	49.69 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	3.4 mg/ml ; 0.02 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	5.03 mg/ml ; 0.0296 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	3.48 mg/ml ; 0.0205 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Safety of [ 352303-67-4 ]

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

Application In Synthesis of [ 352303-67-4 ]

* 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 [ 352303-67-4 ]
Downstream synthetic route of [ 352303-67-4 ]

[ 352303-67-4 ] Synthesis Path-Upstream 1~3

1
[ 109-72-8 ]
[ 121-43-7 ]
[ 321-28-8 ]
[ 352303-67-4 ]

Reference： [1] Patent: US2002/132820, 2002, A1,

2
[ 295376-21-5 ]
[ 352303-67-4 ]

Reference： [1] Chemical Communications, 2010, vol. 46, # 15, p. 2677 - 2679

3
[ 352303-67-4 ]
[ 855230-60-3 ]

Yield	Reaction Conditions	Operation in experiment
96%	Stage #1: With boron tribromide In dichloromethane at 5 - 20℃; Inert atmosphere Stage #2: With sodium hydrogencarbonate In ethanol; dichloromethaneCooling	2-Fluoro-3-methoxyphenylboronic acid (1.1g, 6.5 mmol) was dissolved in 30 mL dichloromethane and cooled to 5 °C under nitrogen. 32 mL boron tribromide solution (1M in dichloromethane, 32 mmol) was added drop-wise with stirring. Upon addition, the mixture was stirred for 1 h at room temperature. The mixture was added drop-wise to 50 mL cold ethanol. The mixture was then neutralised with portion-wise addition of excess solid sodium bicarbonate with cooling. The mixture was stirred for 15 min, filtered and the filtrate evaporated. The residue was taken up in tetrahydrofuran, re-filtered and re-evaporated to give 0.96 g (96percent) of the title compound. ¹H NMR (200 MHz, DMSO-d₆) ppm 9.53 (1 H, s), 8.13 (2 H, m), 6.91 (3 H, m)

Reference： [1] Patent: EP2196465, 2010, A1, . Location in patent: Page/Page column 30; 31
[2] Journal of Medicinal Chemistry, 2016, vol. 59, # 23, p. 10479 - 10497
[3] Patent: WO2006/5918, 2006, A1, . Location in patent: Page/Page column 89

[ 352303-67-4 ] Synthesis Path-Downstream 1~88

1
[ 913542-82-2 ]
[ 2393-23-9 ]
[ 3034-50-2 ]
[ 352303-67-4 ]
4-(2'-fluoro-3'-methoxy-biphenyl-4-yl)-1-(1H-imidazol-4-ylmethyl)-piperidine-4-carboxylic acid 4-methoxy-benzylamide [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 7267 - 7270

2
[ 352303-67-4 ]
1-(2,6-difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-6-methyl-3-(4-methyl-2-methylamino-pentyl)-1H-pyrimidine-2,4-dione [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 1169 - 1178
[2]Journal of Medicinal Chemistry,2004,vol. 47,p. 3483 - 3486

3
[ 352303-67-4 ]
3-(2-amino-4,4-dimethyl-pentyl)-1-(2,6-difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-6-methyl-1H-pyrimidine-2,4-dione [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 3483 - 3486

4
[ 352303-67-4 ]
8-amino-4-methoxy-benzo[c]chromen-6-one [ No CAS ]