[ CAS No. 66855-92-3 ]

Name: 66855-92-3|3-(2-Methoxyphenoxy)benzaldehyde|96%
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3d Animation Molecule Structure of 66855-92-3

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Quality Control of [ 66855-92-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 66855-92-3 ]

SDS Specification

Alternatived Products of [ 66855-92-3 ]

Product Details of [ 66855-92-3 ]

CAS No. :	66855-92-3	MDL No. :	MFCD09032023
Formula :	C₁₄H₁₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGNWPJYYSGTPFP-UHFFFAOYSA-N
M.W :	228.24 g/mol	Pubchem ID :	11506872
Synonyms :

Calculated chemistry of [ 66855-92-3 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.84
TPSA :	35.53 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.222 mg/ml ; 0.000971 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.39 mg/ml ; 0.00171 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.74
Solubility :	0.00417 mg/ml ; 0.0000183 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Safety of [ 66855-92-3 ]

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 [ 66855-92-3 ]

* 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 [ 66855-92-3 ]
Downstream synthetic route of [ 66855-92-3 ]

[ 66855-92-3 ] Synthesis Path-Upstream 1~1

1
[ 87199-16-4 ]
[ 90-05-1 ]
[ 66855-92-3 ]

Yield	Reaction Conditions	Operation in experiment
23%	With pyridine; copper diacetate In dichloromethane at 20℃; Molecular sieve	a) 3-(2-methoxyphenoxy)benzaldehyde(3-Formylphenyl)boronic acid (5.0 g, 33 mmol) and guaiacol (2.8 g, 22 mmol) were mixed with Cu(OAc)₂ (4.0 g, 22 mmol), 4A molecular sieves and pyridine (9 mL) in dry EPO <DP n="26"/>dichloromethane (150 mL) and the resulting mixture was stirred overnight at room temperature. The reaction mixture was filtered and concentrated. Column cromatography on SiO₂ gave the title compound as an oil (1.7 g, 23percent).¹R NMR (400 MHz, CDCB) δ 9.95 (s, IH), 7.58-7.54 (m, IH), 7.47 (t, J= 7.S Hz, IH), 7.38-7.34 (m, IH), 7.26-7.19 (m, 2H), 7.08-7.02 (m, 2H), 7.01-6.95 (m, IH), 3.82 (s, 3H)GC-MS m/z: 228.0 [M]
23%	With pyridine; copper diacetate In dichloromethane at 20℃; Molecular sieve	a) 3-(2-methoxyphenoxy)benzaldehyde(3-Formylphenyl)boronic acid (5.0 g, 33 mmol) and guaiacol (2.8 g, 22 mmol) were mixed with Cu(OAc)₂ (4.0 g, 22 mmol), 4A molecular sieves and pyridine (9 mL) in dry dichloromethane (150 mL) and the resulting mixture was stirred overnight at room temperature. The reaction mixture was filtered and concentrated. Column cromatography on SiO₂ gave the title compound as an oil (1.7 g, 23percent).¹H NMR (400 MHz, CDC13) δ 9.95 (s, IH), 7.58-7.54 (m, IH), 7.47 (t, J= 7.8 Hz, IH), 7.38-7.34 (m, IH), 7.26-7.19 (m, 2H), 7.08-7.02 (m, 2H), 7.01-6.95 (m, IH), 3.82 (s, 3H)GC-MS m/z: 228.0 [M]
23%	With pyridine; copper diacetate In dichloromethane at 20℃; Molecular sieve	a) 3-(2-methoxyphenoxy)benzaldehyde(3-Formylphenyl)boronic acid (5.0 g, 33 mmol) and guaiacol (2.8 g, 22 mmol) were mixed with Cu(OAc)₂ (4.0 g, 22 mmol), 4A molecular sieves and pyridine (9 mL) in dry EPO <DP n="26"/>dichloromethane (150 mL) and the resulting mixture was stirred overnight at room temperature. The reaction mixture was filtered and concentrated. Column cromatography on SiO₂ gave the title compound as an oil (1.7 g, 23percent).¹H NMR (400 MHz, CDCB) δ 9.95 (s, IH), 7.58-7.54 (m, IH), 7.47 (t, J= 7.8 Hz, IH), 7.38-7.34 (m, IH), 7.26-7.19 (m, 2H), 7.08-7.02 (m, 2H), 7.01-6.95 (m, IH), 3.82 (s, 3H)GC-MS m/z: 228.0 [M]

Reference： [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 9, p. 2669 - 2672
[2] Patent: WO2006/107252, 2006, A1, . Location in patent: Page/Page column 24-25
[3] Patent: WO2006/107253, 2006, A1, . Location in patent: Page/Page column 29
[4] Patent: WO2006/107254, 2006, A1, . Location in patent: Page/Page column 24; 25