[ CAS No. 3470-45-9 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 3470-45-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 3470-45-9 ]

SDS Specification

Alternatived Products of [ 3470-45-9 ]

Product Details of [ 3470-45-9 ]

CAS No. :	3470-45-9	MDL No. :	MFCD03411486
Formula :	C₁₀H₈O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SLLCLJRVOCBDTC-UHFFFAOYSA-N
M.W :	176.17	Pubchem ID :	22620801
Synonyms :

Calculated chemistry of [ 3470-45-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.45
TPSA :	54.37 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	1.94 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (Ali) :	-1.93
Solubility :	2.08 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.574 mg/ml ; 0.00326 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Safety of [ 3470-45-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 3470-45-9 ]

* 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 [ 3470-45-9 ]

[ 3470-45-9 ] Synthesis Path-Downstream 1~16

1
[ 91880-84-1 ]
[ 3470-45-9 ]

Reference： [1]Journal of Organic Chemistry,1962,vol. 27,p. 70 - 76

2
[ 67-56-1 ]
[ 3470-45-9 ]
[ 68634-02-6 ]

Reference： [1]Chemical and pharmaceutical bulletin,1978,vol. 26,p. 2475 - 2482

3
[ 25724-79-2 ]
[ 3470-45-9 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; In acetic acid; at 120.0℃; for 16.0h;	l-oxo-2,3-dihydro-lH-inden-5-carbonitrile (1.0 g) was suspended in a solution of concentrated hydrochloric acid (10 ml) and acetic acid (20 ml), and stirred at 12 00C for 16 hours. After cooling, the reaction solution was concentrated under reduced pressure, tert-butyl methyl ether and water was added and then stirred. The organic layer was dried over anhydrous magnesium sulfate. After removing the solvent by distillation under reduced pressure, l-oxo-2,3-dihydro-lH-inden-5-carboxyic acid (0.7 g) was obtained. <n="141"/>1H-NMR (acetone-^) delta : 2.69-2.75 (3H, m), 3.23-3.25 (3H, m), 7.74(1H, d), 8.04 (IH, d), 8.19(IH, s).

Reference： [1]Journal of Organic Chemistry,1962,vol. 27,p. 70 - 76
[2]Patent: WO2009/112275,2009,A1 .Location in patent: Page/Page column 139-140

4
[ 3470-54-0 ]
[ 3470-45-9 ]

Reference： [1]Journal of Organic Chemistry,1962,vol. 27,p. 70 - 76

5
[ 59856-06-3 ]
[ 3470-45-9 ]

Reference： [1]Journal of Organic Chemistry,1962,vol. 27,p. 70 - 76

6
[ 3470-45-9 ]
[ 68634-06-0 ]

Reference： [1]Chemical and pharmaceutical bulletin,1978,vol. 26,p. 2475 - 2482

7
[ 3470-45-9 ]
[ 68634-04-8 ]

Reference： [1]Chemical and pharmaceutical bulletin,1978,vol. 26,p. 2475 - 2482

8
(E)-3-(1-oxo-indan-5-yl)-acrylic acid [ No CAS ]
[ 3470-45-9 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium permanganate; tetrabutylammomium bromide; In toluene;	the preparation is carried out as in Example 19 for 1-oxoindane-4-carboxylic acid but from 22.3 g of 3-(1-oxoindan-5-yl)acrylic acid, 560 ml of distilled water, 370 ml of toluene, 4.95 g of tetrabutylammonium bromide and 47.4 g of potassium permanganate. 14.4 g of 1-oxoindane-5-carboxylic acid are obtained in the form of a cream-coloured solid melting at 270 C. 3-(1-Oxoindan-5-yl)acrylic acid can be prepared in the following way:

Reference： [1]Patent: US5902803,1999,A

9
[ 3470-45-9 ]
[ 1267508-18-8 ]

Yield	Reaction Conditions	Operation in experiment
	With oxalyl dichloride;N,N-dimethyl-formamide; In dichloromethane; at 20.0℃; for 2.0h;	Step 9-1 : Synthesis of N-[2-ethyl-4-(l,l,l,2,3,3,3-heptafluoropropan-2-yl)-6- methylphenyl]- 1 - xoindane-carboxamide (Compound No. L- 1 ).[0212] 1 -Oxoindane-5-carboxylic acid (3.0 g) was suspended in methylene chloride (30 ml), and oxalyl chloride (1.8 g) and a small amount of N,N-dimethylformamide (2 to 3 drops) were added thereto, and then stirred at room temperature for 2 hours. Thereafter, the solvent and oxalyl chloride were distilled off under reduced pressure. Pyridine (1.6 g) and 2-ethyl-4-(1,1, 1,2,3 ,3,3-heptafluoropropan-2-yl)-6-methylaniline (1.6 g) dissolved in methylene chloride (30 ml) were added to the residue, and the mixture was stirred at room temperature overnight. The reaction solution was concentrated under reduced pressure and the residue was purified by column chromatography to obtain N-[2-ethyl-4-( 1,1, 1,2,3 ,3,3 -heptafluoropropan-2-yl)-6- methyIphenyl]-l-oxoindane-5-carboxamide (2.4 g, yield 53%).[0213] 1H-NMR (CDCl3): see the Table below. [0214]

Reference： [1]Patent: WO2011/18170,2011,A2 .Location in patent: Page/Page column 65-66

10
[ 3470-45-9 ]
[ 1267507-95-8 ]