[ CAS No. 42348-88-9 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 42348-88-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 42348-88-9 ]

SDS Specification

Alternatived Products of [ 42348-88-9 ]

Product Details of [ 42348-88-9 ]

CAS No. :	42348-88-9	MDL No. :	MFCD11518650
Formula :	C₁₁H₁₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRTMDDLHIMPTEU-UHFFFAOYSA-N
M.W :	160.21	Pubchem ID :	22363425
Synonyms :

Calculated chemistry of [ 42348-88-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.26
TPSA :	17.07 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	3.57
Consensus Log Po/w :	2.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.329 mg/ml ; 0.00206 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.552 mg/ml ; 0.00345 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0204 mg/ml ; 0.000127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Safety of [ 42348-88-9 ]

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 [ 42348-88-9 ]

* 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.

Downstream synthetic route of [ 42348-88-9 ]

[ 42348-88-9 ] Synthesis Path-Downstream 1~14

1
[ 64740-36-9 ]
[ 42348-88-9 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; thionyl chloride;AlCl3; In dichloromethane;	Step 3. 6-Ethyl-1-indanone A mixture of 3-(4-ethylphenyl)propionic acid (34 g, 0.191 mol) and thionyl chloride (70 ml), and CH2 Cl2 (100 ml) was heated to reflux for 30 min. The resulting solution was concentrated in vacuo to a light brown oil. This oil was added slowly to an ice bath cooled mixture of AlCl3 (33.1 g, 0.248 mole) in CH2 Cl2 (75 ml). The mixture was stirred for 15 min and then heated to reflux for 45 min. The mixture was cooled and poured over crushed ice (200 ml) and 12N HCl (100 ml). The CH2 Cl2 layer was separated, washed with 3N HCl, saturated Na2 CO3, water, and brine. The CH2 Cl2 layer was concentrated in vacuo and Kugelrohr distilled to a clear oil (27.4 g, 89%). 1 H-NMR (CDCl3, 300 MHz) delta 1.23 (t, 3H, J=7.5 Hz), 2.65-2.72 (m, 4H),3.07 (t, 2H, J=5.9 Hz), 7.36 (d, 1H, J=8.1 Hz), 7.41 (d, 1H, J=8.1 Hz), 7.57 (s, 1H).
	With hydrogenchloride; thionyl chloride;AlCl3; In dichloromethane;	Step 3. 6-Ethyl-1-indanone A mixture of 3-(4-ethylphenyl)propionic acid (34 g, 0.191 mol) and thionyl chloride (70 ml), and CH2 Cl2 (100 ml) was heated to reflux for 30 min. The resulting solution was concentrated in vacuo to a light brown oil. This oil was added slowly to an ice bath cooled mixture of AlCl3 (33.1 g, 0.248 mole) in CH2 Cl2 (75 ml). The mixture was stirred for 15 min and then heated to reflux for 45 min. The mixture was cooled and poured over crushed ice (200 ml) and 12N HCl (100 ml). The CH2 Cl2 layer was separated, washed with 3N HCl, saturated Na2 CO3, water, and brine. The CH2 Cl2 layer was concentrated in vacuo and Kuigelrohr distilled to a clear oil (27.4 g, 89%). 1 H-NMR (CDCl3, 300 MHz) delta1.23 (t, 3H, J=7.5 Hz), 2.65-2.72 (m, 4H), 3.07 (t, 2H, J=5.9 Hz), 7.36 (d, 1H, J=8.1 Hz), 7.41 (d, 1H, J=8.1 Hz), 7.57 (s, 1H).

Reference： [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 4056 - 4069
[2]Journal of the Chemical Society,1952,p. 2225,2226
[3]Patent: US5703239,1997,A
[4]Patent: US5780470,1998,A

2
[ 5345-46-0 ]
[ 42348-88-9 ]
2-acenaphthen-5-ylmethylen-6-ethyl-indan-1-one [ No CAS ]

Reference： [1]Journal of the Chemical Society,1952,p. 2225,2226

3
[ 42348-88-9 ]
[ 104-88-1 ]
6-ethyl-2-((E)-4-chloro-benzylidene)-indan-1-one [ No CAS ]

Reference： [1]Journal of the Chemical Society,1952,p. 2225,2226

4
[ 42348-88-9 ]
[ 120-14-9 ]
6-ethyl-2-veratrylidene-indan-1-one [ No CAS ]

Reference： [1]Journal of the Chemical Society,1952,p. 2225,2226

5
[ 50-00-0 ]
[ 42348-88-9 ]
[ 10024-89-2 ]
6-ethyl-2-morpholin-4-ylmethyl-indan-1-one [ No CAS ]

Reference： [1]Pharmazie,1973,vol. 28,p. 217 - 220

6
[ 50-00-0 ]
[ 42348-88-9 ]
[ 506-59-2 ]
2-Dimethylaminomethyl-6-ethyl-indan-1-one [ No CAS ]

Reference： [1]Pharmazie,1973,vol. 28,p. 217 - 220

7
[ 42348-88-9 ]
[ 1779-49-3 ]
[ 172366-32-4 ]