成人免费xx,国产又黄又湿又刺激不卡网站,成人性视频app菠萝网站,色天天天天

Home Cart Sign in  
Chemical Structure| 1454-53-1 Chemical Structure| 1454-53-1

Structure of 1454-53-1

Chemical Structure| 1454-53-1

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

{[proInfo.proName]}

CAS No.: 1454-53-1

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

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

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Alternative Products

Product Details of [ 1454-53-1 ]

CAS No. :1454-53-1
Formula : C15H20ClNO3
M.W : 297.78
SMILES Code : O=C(C1CN(CC2=CC=CC=C2)CCC1=O)OCC.[H]Cl
MDL No. :MFCD00012800
InChI Key :YPFMNHZRNXPYBG-UHFFFAOYSA-N
Pubchem ID :102623

Safety of [ 1454-53-1 ]

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

Computational Chemistry of [ 1454-53-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 20
Num. arom. heavy atoms 6
Fraction Csp3 0.47
Num. rotatable bonds 5
Num. H-bond acceptors 4.0
Num. H-bond donors 0.0
Molar Refractivity 83.01
TPSA ?

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

46.61 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

0.0
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

2.5
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.91
Log Po/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.

1.69
Log Po/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

2.41
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.7

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-3.15
Solubility 0.209 mg/ml ; 0.000703 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-3.12
Solubility 0.224 mg/ml ; 0.000751 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

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

-3.67
Solubility 0.0638 mg/ml ; 0.000214 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.

-6.34 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)

 2.49

Application In Synthesis of [ 1454-53-1 ]

* 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 [ 1454-53-1 ]

[ 1454-53-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 3473-63-0 ]
  • [ 1454-53-1 ]
  • [ 109229-22-3 ]
YieldReaction ConditionsOperation in experiment
61.4% 6-Benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one A mixture of ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride (50.0 g, 0.168 mol), formamidine acetate (16.2 g, 0.201 mol), 4.37 M of sodium methoxide in methanol (190 mL) and methanol (200 mL, 5 mol) was heated to 85 C. for 16 hour in a 350 ml sealed reaction vessel. The mixture was allowed to cool and reduced in vacuo. The residue was dissolved in 1N NaOH (150 ml) and poured over ice. Glacial acetic acid was added to the mixture until the pH of the mixture was 7 and a tan solid precipitated out. the solid was filtered, washed with water and cold ether, and dried on high vacuum to yield the title compound as a tan solid. (26.2 g, 61.4%). MS: M+H=242.2. 1H NMR (DMSO-d6): delta 2.29 (t, 5.8 Hz, 2H); 2.61 (t, 5.8 Hz, 2H); 3.26 (s, 2H); 3.64 (s, 2H); 7.21-7.36 (m, 6H); 7.96 (s, 1H).
61.4% Intermediate 16-Benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one A mixture of ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride (50.0 g, 0.168 mol), formamidine acetate (16.2 g, 0.201 mol), 4.37 M of sodium methoxide in methanol (190 mL) and methanol (200 mL) was heated at 85 C. for 16 hour in a 350 mL sealed reaction vessel. The mixture was allowed to cool and concentrated in vacuo. The residue was dissolved in 1N NaOH (150 mL) and poured over ice. Glacial acetic acid was added to the mixture until the pH of the mixture was 7 and a tan solid precipitated out. The solid was filtered, washed with water and cold ether, and dried on high vacuum to yield the title compound as a tan solid (26.2 g, 61.4%).LC-MS: 242.2 [M+1]+; 1H NMR (400 MHz, DMSO-d6): delta 2.29 (t, 2H, J=5.8 Hz), 2.61 (t, 2H, J=5.8 Hz), 3.26 (s, 2H), 3.64 (s, 2H), 7.21-7.36 (m, 6H), 7.96 (s, 1H).
61.4% INTERMEDIATE 1 6-Benzyl-5,6,7,8-tetrahydropyrido [4,3-d] pyrimidin-4(3H)-one[00273] A mixture of ethyl l-benzyl-4-oxopiperidine-3-carboxylate hydrochloride (50.0 g,0.168 mol), formamidine acetate (16.2 g, 0.201 mol), 4.37 M of sodium methoxide in methanol (190 mL) and methanol (200 mL) was heated at 85 0C for 16 hour in a 350 mL sealed reaction vessel. The mixture was allowed to cool and concentrated in vacuo. The residue was dissolved in IN NaOH (150 mL) and poured over ice. Glacial acetic acid was added to the mixture until the pH of the mixture was 7 and a tan solid precipitated out. The solid was filtered, washed with water and cold ether, and dried on high vacuum to yield the title compound as a tan solid (26.2 g, 61.4 %).MS: 242.2 [M+l]+; 1H NMR (400 MHz, DMSO-d6): 2.29 (t, 2H, J = 5.8 Hz), 2.61 (t, 2H, J = 5.8 Hz), 3.26 (s, 2H), 3.64 (s, 2H), 7.21-7.36 (m, 6H), 7.96 (s, IH).
55% With sodium methylate; In methanol; at 70℃; for 18.0h; To a solution of ethyl l-benzyl-4-oxopiperidine-3-carboxylate hydrochloride (1.0 g, 3.4 mmol) and formamidine acetate (0.420 g, 4.03 mmol) in MeOH (6.7 mL) was added NaOMe in MeOH (4.6 ml, 20 mmol) and the resulting suspension was stirred at 70 C for 18 h. The mixture was cooled to RT and concentrated under reduced pressure. The residue was partitioned between water (1 mL) and 3: 1 CHCh:iPrOH (3 mL). The layers were separated and the organic layer was washed with brine (1 mL), dried over Na2S04 and concentrated under reduced pressure to afford the title compound (444 mg, 55%) as a light yellow solid.MS (ES+) C14H15N3O requires: 241, found: 242 [M+H]+.
With sodium alcoholate; In ethanol; for 2.0h;Reflux; Step A:l-Benzyl-3-ethoxycarbonyl-4-piperidone hydrochloride (12.89 g, 43.3 mmol) was suspended in a sodium methoxide solution in methanol (25 % wt/wt, 50 mL, 216. 2 mmol) and formamidine acetate (5.4 g, 51.9 mmol) was added to the mixture. The reaction mixture was refluxed until all of the starting material was consumed (2 h). The methanol was removed under reduced pressure, and the resulting white solid was dissolved in a 3/1 mixture of chloroform / isopropanol. The mixture was washed with water and brine, dried over Na2S04, filtered and evaporated to give the desired product as a white solid (9.4 g). MS (ESEI): 242.1 [M+l]+
With sodium alcoholate; In water; for 2.0h;Reflux; l-Ben2yl-3-ethoxycarbonyl-4-piperidone hydrochloride (12.89 g, 43.3 mmol) was suspended in a sodium methoxide solution in methanol (25 % wt wt, 50 mL, 216. 2 mmol) and formamidine acetate (5.4 g, 51.9 mmol) was added to the mixture. The reaction mixture was refluxed until all of the starting material was consumed (2 h). The methanol was removed under reduced pressure, and the resulting white solid was dissolved in a 3/1 mixture of chloroform / isopropanol. The mixture was washed with water and brine, dried over Na2SC>4, filtered and evaporated to give the desired product as a white solid (9.4 g). MS (ESEI): 242.1 [M+l]?

 

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 1454-53-1 ]

Aryls

Chemical Structure| 3939-01-3

A123040 [3939-01-3]

Methyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride

Similarity: 0.97

Chemical Structure| 52763-21-0

A254199 [52763-21-0]

Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate hydrochloride

Similarity: 0.92

Chemical Structure| 72551-53-2

A181999 [72551-53-2]

Ethyl 1-benzylpiperidine-3-carboxylate

Similarity: 0.92

Chemical Structure| 50585-91-6

A239468 [50585-91-6]

Methyl 1-benzylpiperidine-3-carboxylate

Similarity: 0.89

Chemical Structure| 175406-94-7

A245104 [175406-94-7]

Methyl 1-benzyl-3-oxopiperidine-4-carboxylate

Similarity: 0.87

Esters

Chemical Structure| 3939-01-3

A123040 [3939-01-3]

Methyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride

Similarity: 0.97

Chemical Structure| 52763-21-0

A254199 [52763-21-0]

Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate hydrochloride

Similarity: 0.92

Chemical Structure| 72551-53-2

A181999 [72551-53-2]

Ethyl 1-benzylpiperidine-3-carboxylate

Similarity: 0.92

Chemical Structure| 50585-91-6

A239468 [50585-91-6]

Methyl 1-benzylpiperidine-3-carboxylate

Similarity: 0.89

Chemical Structure| 175406-94-7

A245104 [175406-94-7]

Methyl 1-benzyl-3-oxopiperidine-4-carboxylate

Similarity: 0.87

Ketones

Chemical Structure| 3939-01-3

A123040 [3939-01-3]

Methyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride

Similarity: 0.97

Chemical Structure| 52763-21-0

A254199 [52763-21-0]

Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate hydrochloride

Similarity: 0.92

Chemical Structure| 175406-94-7

A245104 [175406-94-7]

Methyl 1-benzyl-3-oxopiperidine-4-carboxylate

Similarity: 0.87

Chemical Structure| 159299-93-1

A382644 [159299-93-1]

1-Benzyl 3-methyl 4-oxopiperidine-1,3-dicarboxylate

Similarity: 0.73

Chemical Structure| 154548-45-5

A111441 [154548-45-5]

1-Benzyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate

Similarity: 0.71

Related Parent Nucleus of
[ 1454-53-1 ]

Piperidines

Chemical Structure| 3939-01-3

A123040 [3939-01-3]

Methyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride

Similarity: 0.97

Chemical Structure| 52763-21-0

A254199 [52763-21-0]

Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate hydrochloride

Similarity: 0.92

Chemical Structure| 72551-53-2

A181999 [72551-53-2]

Ethyl 1-benzylpiperidine-3-carboxylate

Similarity: 0.92

Chemical Structure| 50585-91-6

A239468 [50585-91-6]

Methyl 1-benzylpiperidine-3-carboxylate

Similarity: 0.89

Chemical Structure| 175406-94-7

A245104 [175406-94-7]

Methyl 1-benzyl-3-oxopiperidine-4-carboxylate

Similarity: 0.87