Size	Price	VIP Price	US Stock	Global Stock	In Stock
{[ item.pr_size ]}		Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

{[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

Quality Control of [ 126937-43-7 ] Purity: 97% SDS Specification

COA

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

NMR

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

CNMR

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

HPLC

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

LC-MS

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

1-2 Day Shipping
High Quality
Technical Support

Product Details of [ 126937-43-7 ]

CAS No. :	126937-43-7
Formula :	C₁₄H₁₈N₂O₄
M.W :	278.30
SMILES Code :	O=C(N1C(C(OC)=O)CNCC1)OCC2=CC=CC=C2
MDL No. :	MFCD04115344
InChI Key :	HOLPEQRNMJTIIX-UHFFFAOYSA-N
Pubchem ID :	14751355

Safety of [ 126937-43-7 ]

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

Computational Chemistry of [ 126937-43-7 ] Show Less

Physicochemical Properties

Num. heavy atoms	20
Num. arom. heavy atoms	6
Fraction Csp3	0.43
Num. rotatable bonds	6
Num. H-bond acceptors	5.0
Num. H-bond donors	1.0
Molar Refractivity	79.43
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	67.87 ?2

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.77
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	0.92
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	-0.14
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.	0.76
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	0.86
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.03

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.97
Solubility	2.97 mg/ml ; 0.0107 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	3.26 mg/ml ; 0.0117 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	-2.83
Solubility	0.41 mg/ml ; 0.00147 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	No
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.	-7.34 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	1.0 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<0.0
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)	3.01

Application In Synthesis of [ 126937-43-7 ]

* 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 [ 126937-43-7 ]

[ 126937-43-7 ] Synthesis Path-Downstream 1~16

1
methyl phosphite [ No CAS ]
[ 126937-43-7 ]
[ 100-52-7 ]
[ 705966-33-2 ]
2-methyl 1-phenylmethyl 4-<(dimethoxyphosphinyl)phenylmethyl>-1,2-piperazinedicarboxylate [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2916 - 2924.
[2]Journal of Medicinal Chemistry,1990,vol. 33,p. 2916 - 2924.

2
[ 50-00-0 ]
[ 126937-43-7 ]
[ 705966-33-2 ]

References: [1]Tetrahedron Asymmetry,2004,vol. 15,p. 1259 - 1267.

3
[ 126937-42-6 ]
[ 126937-43-7 ]

Yield	Reaction Conditions	Operation in experiment
		Intermediate 21 : 2-Methyl-1-(phenylmethyl) 1,2-piperazinedicarboxylate. 2-Methyl 1-(phenylmethyl) 1 ,2-piperazinedicarboxylate was prepared from the corresponding TFA salt (whose preparation is already known in literature eg. in Journal of Medicinal Chemistry (1990), 33(10), 2916-24 or Tetrahedron Letters (1989), 30(39), 5193-6.) To a DCM solution (5ml) of (4-(1,1 -dimethylethyl) 2-methyl 1-(phenylmethyl) 1 ,2,4-piperazinetricarboxylate (500mg) was added, at 00C, TFA (3ml) and the reaction temperature allowed to slowly reach 200C. After complete conversion of the starting material DCM was evaporated, the crude was dissolved in water and extracted with Et2O; then the water phase was basified (pH>9) with solid NaOH and extracted with DCM, the organic layer dried over Na2SO4 and the solvent evaporated to give a colourless oil (92 mg);UPLC RT=0.47; m/z (ES): 279.1 [M+H]+; H NMR (400 MHz, CHLOROFORM-d) δ ppm 7.29 - 7.45 (m, 5 H) 5.09 - 5.25 (m, 2 H) 4.60 - 4.83 (m, 2 H) 3.85 - 4.05 (m, 1 H) 3.69 - 3.84 (m, 3 H) 3.44 - 3.63 (m, 1 H) 2.87 - 3.33 (m, 3 H) 2.65 - 2.84 (m, 1 H).

References: [1]Tetrahedron Asymmetry,2004,vol. 15,p. 1259 - 1267.
[2]Patent: WO2009/16084,2009,A1 .Location in patent: Page/Page column 50.

4
[ 126937-43-7 ]
4-methylpiperazine-2-carboxylic acid methyl ester dihydrochloride [ No CAS ]

References: [1]Tetrahedron Asymmetry,2004,vol. 15,p. 1259 - 1267.

5
[ 126937-43-7 ]
4-(phosphonophenylmethyl)-2-piperazinecarboxylic acid hydrobromide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2916 - 2924.

6
[ 126937-43-7 ]
4-(Phenyl-phosphono-methyl)-piperazine-2-carboxylic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2916 - 2924.

7
(+)-5',11'-dihydro-3H-spiro[cyclopentane-1,10'-dibenzo[a,d]cyclohepten]-3-one [ No CAS ]
[ 126937-43-7 ]
[ 1111640-71-1 ]

Yield	Reaction Conditions	Operation in experiment
		Intermediate 38: 2-Methyl 1-(phenylmethyl) 4-(5',11 '-dihydrospiro[cvclopentane-1 ,10'- dibenzo[a,d]cvclohepten]-3-yl)-1,2-piperazinedicarboxylate. To a solution of (+) 5',11 '-dihydro-3H-spiro[cyclopentane-1 ,10'-dibenzo[a,d]cyclohepten]- 3-one (Intermediate 7, 60 mg, 0.229 mmol) and 2-methyl 1-(phenylmethyl) 1 ,2- piperazinedicarboxylate (Intermediate 21 , 76 mg, 0.274 mmol) in DCE (4 ml) under nitrogen was added AcOH (0.026 ml, 0.457 mmol). The reaction was stirred at room temperature for 1 h and then NaBH(OAc)3 (72.7 mg, 0.343 mmol) was added and the resulting mixture was stirred overnight. The mixture was diluted with DCM. Organic phase was washed with NaHCOβ sat. sol., brine and concentrated under vacuum. The crude mixture was purified through SiO2 (redisep Catridge 12 g) using cyclohexane: EtOAc (From 100 : 00 to 80 : 20 for 25 min and 80 : 20 for 40 min) to afford title compound (106 mg, 0.202 mmol) as a mixture of two diastereoisomeric racemates.For the major diastereoisomer: 1H NMR (400 MHz, CHLOROFORM-c/) d ppm 7.43-6.98 (m, 8 H); 5.26-5.13 (m, 2 H); 4.61-4.88 (m, 1 H); 4.24-4.01 (m, 2 H); 3.84-3.62 (m, 3 H); 3.48-2.74 (m, 7 H); 2.32-1.75 (m, 10 H); 1.45 (s, 3 H).

References: [1]Patent: WO2009/16084,2009,A1 .Location in patent: Page/Page column 57-58.

8
[ 1111640-44-8 ]
[ 126937-43-7 ]
[ 1111640-71-1 ]

References: [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 7778 - 7795.

9
[ 201940-08-1 ]
[ 126937-43-7 ]
O₁-benzyl 02-methyl 4-(2-tert-butoxycarbonylisoindolin-5-yl)piperazine-1,2-dicarboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
420 mg	With (2-dicyclohexylphosphino-2’,4’,6’-triisopropyl-1,1 ‘-biphenyl)[2-(2’-amino-1,1‘-biphenyl)]palladium(II) methanesulfonate; caesium carbonate; In 1,4-dioxane; at 100℃; for 12.0h;Inert atmosphere;	To a solution of ferf-butyl 5-bromoisoindoline-2-carboxylate (compound 15a, 1.12 g, 3.75 mmol) in l,4-dioxane (10 mL) was added Ol-benzyl 02-methyl piperazine- l,2-dicarboxylate (CAS: 126937-43-7, Vendor: BePharm, 950 mg, 3.41 mmol), CS2CO3 (1.67 g, 5.12 mmol) and XPhos Pd G3 (289 mg, 0.34 mmol). The mixture was stirred at 100 C under N2 for 12 hrs. After being cooled down, the mixture was filtered and concentrated. The residue was diluted with EtOAc (10 mL) and washed with water (3 mL) and brine (3 mL), dried over anhydrous Na2S04, concentrated to give a cmde product which was purified by flash column (PE/EtOAc = 3/1) to give compound 15b (420 mg) as a yellow oil. MS: calc’d 496 (MH+), measured 496 (MH+).

References: [1]Patent: WO2019/238616,2019,A1 .Location in patent: Page/Page column 68-70.

10
[ 201940-08-1 ]
[ 126937-43-7 ]
tert-butyl 5-[4-benzyloxycarbonyl-3-(hydroxymethyl)piperazin-1-yl]isoindoline-2-carboxylate [ No CAS ]

References: [1]Patent: WO2019/238616,2019,A1 .

11
[ 126937-43-7 ]
7-(4-(benzyloxy)phenyl)tetrahydro-1H-oxazolo[3,4-a]pyrazin-3(5H)-one [ No CAS ]