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Quality Control of [ 1567360-56-8 ] Purity: 95% SDS Specification

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Product Details of [ 1567360-56-8 ]

CAS No. :	1567360-56-8
Formula :	C₁₁H₁₀N₂O₂
M.W :	202.21
SMILES Code :	N#CC1CC(NC2=C1C=CC(OC)=C2)=O
MDL No. :	MFCD27996313
InChI Key :	KCZDGDWURFYGIW-UHFFFAOYSA-N
Pubchem ID :	72943159

Safety of [ 1567360-56-8 ]

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

Computational Chemistry of [ 1567360-56-8 ] Show Less

Physicochemical Properties

Num. heavy atoms	15
Num. arom. heavy atoms	6
Fraction Csp3	0.27
Num. rotatable bonds	1
Num. H-bond acceptors	3.0
Num. H-bond donors	1.0
Molar Refractivity	57.59
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	62.12 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.53
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	0.47
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.07
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.	0.5
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	1.62
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.04

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.62
Solubility	4.85 mg/ml ; 0.024 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.	-1.34
Solubility	9.17 mg/ml ; 0.0453 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	-3.16
Solubility	0.141 mg/ml ; 0.000697 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	Yes
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.	-7.2 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	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

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)	2.25

Application In Synthesis of [ 1567360-56-8 ]

* 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 [ 1567360-56-8 ]

[ 1567360-56-8 ] Synthesis Path-Downstream 1~13

1
[ 105003-90-5 ]
[ 1567360-56-8 ]

References: [1]Patent: US2014/57299,2014,A1 .
[2]Patent: WO2014/31584,2014,A1 .
[3]Patent: US9611332,2017,B2 .

2
[ 1567360-55-7 ]
[ 144-55-8 ]
[ 1567360-56-8 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; In methanol; ethyl acetate;	Step D 7-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonitrile To a solution of ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate, prepared as described in Step C, (9.0 g, 0.032 mol) in MeOH (100 mL), Sn (19.3 g, 0.162 mol) was added, followed by hydrochloric acid/MeOH (40 ml, 1:1) all at once. The reaction was stirred at room temperature for 2 h. The solvent was removed in vacuo. Then ethyl acetate was added, and aqueous NaHCO3 solution was added to neutralize the solution. The organic phase was concentrated to get crude product which was used for next step without further purification.

References: [1]Patent: US2014/57299,2014,A1 .Location in patent: Page/Page column.

3
[ 17484-36-5 ]
[ 1567360-56-8 ]

References: [1]Patent: US2014/57299,2014,A1 .
[2]Patent: WO2014/31584,2014,A1 .
[3]Patent: US9611332,2017,B2 .

4
[ 57559-52-1 ]
[ 1567360-56-8 ]

References: [1]Patent: US2014/57299,2014,A1 .
[2]Patent: WO2014/31584,2014,A1 .
[3]Patent: US9611332,2017,B2 .

5
[ 1567360-55-7 ]
[ 1567360-56-8 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; tin; In methanol; water; at 20.0℃; for 2.0h;	Step D 7-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonitrile To a solution of ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate, prepared as described in Step C, (9.0 g, 0.032 mol) in MeOH (100 mL), Sn (19.3 g, 0.162 mol) was added, followed by hydrochloric acid/MeOH (40 ml, 1 : 1) all at once. The reaction was stirred at room temperature for 2 h. The solvent was removed in vacuo. Then ethyl acetate was added, and aqueous NaHCO3 solution was added to neutralize the solution. The organic phase was concentrated to get crude product which was used for next step without further purification.
	With hydrogenchloride; tin; In methanol; at 20.0℃; for 2.0h;	Step D 7-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonitrile (0203) (0204) To a solution of ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate, prepared as described in Step C, (9.0 g, 0.032 mol) in MeOH (100 mL), Sn (19.3 g, 0.162 mol) was added, followed by hydrochloric acid/MeOH (40 ml, 1:1) all at once. The reaction was stirred at room temperature for 2 h. The solvent was removed in vacuo. Then ethyl acetate was added, and aqueous NaHCO3 solution was added to neutralize the solution. The organic phase was concentrated to get crude product which was used for next step without further purification.

References: [1]Patent: WO2014/31584,2014,A1 .Location in patent: Page/Page column 50.
[2]Patent: US9611332,2017,B2 .Location in patent: Page/Page column 43.

6
[ 1567360-56-8 ]
[ 1267316-28-8 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen; triethylamine; In methanol; at 20.0℃; for 4.0h;	Step E 4-(aminomethyl)-7-methoxy-3,4-dihydroquinolin-2(1H)-one 4-(aminomethyl)-7-methoxy-3,4-dihydroquinolin-2(1H)-one Crude 7-methoxy-2-oxo-l,2,3,4-tetraliydroquinoline-4-earbonitrile, prepared as described in Step D, (6 g, 0,03 mol) and Raney Ni (10 g) was suspended in a mixture of MeOH (100 mL) and 3 mL of triethylamine. The reaction mixture was stirred under H2 (50 Psi) atmosphere at room temperature for 4 h. After the reaction was completed by monitoring by TLC, the catalyst was filtered off, and then the solvent was removed in vacuo to afford the crude product which was used for next step without further purification.
	With hydrogen; triethylamine; In methanol; at 20.0℃; under 2585.81 Torr; for 4.0h;	Step E 4-(aminomethyl)-7-methoxy-3,4-dihydroquinolin-2(1H)-one (0205) (0206) Crude <strong>[1567360-56-8]7-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonitrile</strong>, prepared as described in Step D, (6 g, 0.03 mol) and Raney Ni (10 g) was suspended in a mixture of MeOH (100 mL) and 3 mL of triethylamine. The reaction mixture was stirred under H2 (50 Psi) atmosphere at room temperature for 4 h. After the reaction was completed by monitoring by TLC, the catalyst was filtered off, and then the solvent was removed in vacuo to afford the crude product which was used for next step without further purification.

References: [1]Patent: WO2014/31584,2014,A1 .Location in patent: Page/Page column 51.
[2]Patent: US9611332,2017,B2 .Location in patent: Page/Page column 43.

7
[ 1567360-56-8 ]
[ 1567360-57-9 ]