[ CAS No. 92409-23-9 ] {[proInfo.proName]}

Name: 92409-23-9|3-Hydroxy-2-(2-methoxyphenoxy)-1-(4-methoxyphenyl)propan-1-one|95%
Brand: Ambeed
SKU: A197535
Rating: 93 (30 reviews)

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

2D 3D

Structure of 92409-23-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 92409-23-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 92409-23-9 ]

SDS Specification

Alternatived Products of [ 92409-23-9 ]

Product Details of [ 92409-23-9 ]

CAS No. :	92409-23-9	MDL No. :	MFCD28399425
Formula :	C₁₇H₁₈O₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UDHUCQIIVVUAAA-UHFFFAOYSA-N
M.W :	302.32	Pubchem ID :	86256697
Synonyms :

Calculated chemistry of [ 92409-23-9 ]

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.6
TPSA :	64.99 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.154 mg/ml ; 0.000508 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0735 mg/ml ; 0.000243 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00569 mg/ml ; 0.0000188 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.87

Safety of [ 92409-23-9 ]

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 [ 92409-23-9 ]

* 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 [ 92409-23-9 ]
Downstream synthetic route of [ 92409-23-9 ]

[ 92409-23-9 ] Synthesis Path-Upstream 1~16

1
[ 92409-23-9 ]
[ 19513-80-5 ]

Reference： [1] Chemical Science, 2018, vol. 9, # 42, p. 8127 - 8133

2
[ 92409-23-9 ]
[ 92409-15-9 ]

Reference： [1] Journal of the American Chemical Society, 2014, vol. 136, # 4, p. 1218 - 1221
[2] Green Chemistry, 2016, vol. 18, # 24, p. 6545 - 6555

3
[ 92409-15-9 ]
[ 92409-23-9 ]

Reference： [1] Journal of the American Chemical Society, 2014, vol. 136, # 4, p. 1218 - 1221
[2] Journal of Organic Chemistry, 2016, vol. 81, # 19, p. 9131 - 9137
[3] ACS Catalysis, 2017, vol. 7, # 8, p. 5062 - 5070
[4] ChemCatChem, 2015, vol. 7, # 3, p. 401 - 404
[5] Green Chemistry, 2016, vol. 18, # 7, p. 2029 - 2036
[6] Chemical Science, 2018, vol. 9, # 42, p. 8127 - 8133

4
[ 50-00-0 ]
[ 19513-80-5 ]
[ 92409-23-9 ]

Reference： [1] Journal of the American Chemical Society, 2014, vol. 136, # 4, p. 1218 - 1221
[2] Organic Letters, 2016, vol. 18, # 19, p. 5166 - 5169
[3] Green Chemistry, 2016, vol. 18, # 24, p. 6545 - 6555

5
[ 92409-15-9 ]
[ 92409-23-9 ]
[ 123-11-5 ]

Reference： [1] Organic Letters, 2016, vol. 18, # 19, p. 5166 - 5169

6
[ 2632-13-5 ]
[ 92409-23-9 ]

Reference： [1] Organic Letters, 2016, vol. 18, # 19, p. 5166 - 5169
[2] Green Chemistry, 2016, vol. 18, # 24, p. 6545 - 6555

7
[ 90-05-1 ]
[ 92409-23-9 ]

Reference： [1] Organic Letters, 2016, vol. 18, # 19, p. 5166 - 5169
[2] Green Chemistry, 2016, vol. 18, # 24, p. 6545 - 6555

8
[ 10535-17-8 ]
[ 92409-23-9 ]

Reference： [1] Journal of the American Chemical Society, 2014, vol. 136, # 4, p. 1218 - 1221
[2] Journal of the American Chemical Society, 2014, vol. 136, # 4, p. 1218 - 1221

9
[ 94687-10-2 ]
[ 92409-23-9 ]

Reference： [1] Journal of the American Chemical Society, 2014, vol. 136, # 4, p. 1218 - 1221
[2] Journal of the American Chemical Society, 2014, vol. 136, # 4, p. 1218 - 1221

10
[ 535967-76-1 ]
[ 92409-23-9 ]