[ CAS No. 90555-66-1 ] {[proInfo.proName]}

Name: 90555-66-1|3-Ethoxyphenylboronic acid|98%
Brand: Ambeed
SKU: A601443
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Quality Control of [ 90555-66-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 90555-66-1 ]

SDS Specification

Alternatived Products of [ 90555-66-1 ]

Product Details of [ 90555-66-1 ]

CAS No. :	90555-66-1	MDL No. :	MFCD00274219
Formula :	C₈H₁₁BO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CHCWUTJYLUBETR-UHFFFAOYSA-N
M.W :	165.98	Pubchem ID :	2773920
Synonyms :

Calculated chemistry of [ 90555-66-1 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.57
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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	-0.23
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	-0.43
Consensus Log Po/w :	0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	2.81 mg/ml ; 0.0169 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	2.64 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.56 mg/ml ; 0.0154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Safety of [ 90555-66-1 ]

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 [ 90555-66-1 ]

* 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.

Upstream synthesis route of [ 90555-66-1 ]
Downstream synthetic route of [ 90555-66-1 ]

[ 90555-66-1 ] Synthesis Path-Upstream 1~1

1
[ 688-74-4 ]
[ 7732-18-5 ]
[ 90555-66-1 ]

Reference： [1] Journal of the American Chemical Society, 1934, vol. 56, p. 937 - 941
[2] , Gmelin Handbook: B: B-Verb.13, 4.7.2.6, page 219 - 226,

[ 90555-66-1 ] Synthesis Path-Downstream 1~88

1
[ 911815-44-6 ]
[ 90555-66-1 ]
[ 911816-77-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 5035 - 5038

2
[ 90555-66-1 ]
[ 91720-32-0 ]
[ 905912-23-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1549 - 1552

3
[ 90555-66-1 ]
[ 291533-77-2 ]
[ 291533-90-9 ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 1060 - 1071

4
5-chloro-3-phenylsulfanyl-1H-pyrazin-2-one [ No CAS ]
[ 90555-66-1 ]
5-chloro-1-(3-ethoxyphenyl)-3-(phenylthio)-2(1H)-pyrazinone [ No CAS ]

Reference： [1]Organic Letters,2006,vol. 8,p. 1863 - 1866

5
[ 724469-17-4 ]
[ 90555-66-1 ]
[5-(3-[2-(3-ethoxy-phenyl)-5-methyl-pyrimidin-4-yl]-methyl-amino}-propoxy)-indan-1-yl]-acetic acid ethyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1056 - 1061

6
[ 586-76-5 ]
[ 90555-66-1 ]
[ 202208-73-9 ]

Yield	Reaction Conditions	Operation in experiment
		4-(3-EthoxyphenyI)benzoic acid (B.I). Commercially available 3- ethoxyphenyl boronic acid (15.O g, 90.4 mmol) and 4-bromobenzoic acid (15.O g, 75.3 mmol) were suspended in 2-propanol: water (1 :1, 200 mL). 10% Pd/C (1.5g) was added followed by Na2CO3 (9.60 g, 90.4 mmol). The resulting mixture was heated at 80 0C for 24 hours. The mixture was filtered through Celite and rinsed with water. The filtrate was acidified to a pH of about 2. The white solid was filtered and dried in vacuo. The crude material (B.I) (18.0 g) was used in the next step without further purification.

Reference： [1]Patent: WO2007/106469,2007,A2 .Location in patent: Page/Page column 86

7
[ 2527-99-3 ]
[ 90555-66-1 ]
C₁₄H₁₄O₄ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 3258 - 3261

8
[ 755026-53-0 ]
[ 90555-66-1 ]
C₂₁H₁₈N₂O₂ [ No CAS ]