3470-45-9|1-Indanone-5-carboxylic acid| Ambeed

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Quality Control of [ 3470-45-9 ] Purity: 98% SDS Specification

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Product Details of [ 3470-45-9 ]

CAS No. :	3470-45-9
Formula :	C₁₀H₈O₃
M.W :	176.17
SMILES Code :	O=C1CCC2=C1C=CC(C(O)=O)=C2
MDL No. :	MFCD03411486
InChI Key :	SLLCLJRVOCBDTC-UHFFFAOYSA-N
Pubchem ID :	22620801

Safety of [ 3470-45-9 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H332-H335
Precautionary Statements:	P261-P280-P305+P351+P338

Computational Chemistry of [ 3470-45-9 ] Show Less

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 ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	54.37 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.26
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	1.19
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.51
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	1.2
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	2.11
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.45

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.96
Solubility	1.94 mg/ml ; 0.011 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-1.93
Solubility	2.08 mg/ml ; 0.0118 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-2.49
Solubility	0.574 mg/ml ; 0.00326 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.53 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.56

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.58

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 1~35

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

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

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

References: [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).

References: [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 ]

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

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

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

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

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

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

References: [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:

References: [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]

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

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

References: [1]Patent: WO2011/18170,2011,A2 .

11
[ 3470-45-9 ]
[ 1267507-96-9 ]

References: [1]Patent: WO2011/18170,2011,A2 .

12
[ 3470-45-9 ]
[ 1267507-26-5 ]

References: [1]Patent: WO2011/18170,2011,A2 .

13
[ 3470-45-9 ]
[ 1267508-13-3 ]

References: [1]Patent: WO2011/18170,2011,A2 .

14
[ 3470-45-9 ]
[ 1267507-22-1 ]

References: [1]Patent: WO2011/18170,2011,A2 .

15
[ 64-17-5 ]
[ 3470-45-9 ]
[ 150969-57-6 ]