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| 121669-70-3 Chemical Structure| 121669-70-3

Structure of 121669-70-3

Chemical Structure| 121669-70-3

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

{[proInfo.proName]}

CAS No.: 121669-70-3

,{[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 [ 121669-70-3 ]

CAS No. :121669-70-3
Formula : C8H11IN2O2
M.W : 294.09
SMILES Code : CC(C)(C)OC(=O)N1C=C(I)C=N1
MDL No. :MFCD05663855
InChI Key :WRCRIGRVTPLDDD-UHFFFAOYSA-N
Pubchem ID :17750224

Safety of [ 121669-70-3 ]

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

Computational Chemistry of [ 121669-70-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 13
Num. arom. heavy atoms 5
Fraction Csp3 0.5
Num. rotatable bonds 3
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 57.15
TPSA ?

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

44.12 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.37
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

2.15
Log Po/w (WLOGP)?

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

2.27
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.

1.96
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

1.35
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.02

Water Solubility

Log S (ESOL):?

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

-3.1
Solubility 0.231 mg/ml ; 0.000786 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.

-2.71
Solubility 0.575 mg/ml ; 0.00196 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

-2.25
Solubility 1.65 mg/ml ; 0.00561 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

 Yes
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.

-6.57 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)

 2.63

Application In Synthesis of [ 121669-70-3 ]

* 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.

  • Upstream synthesis route of [ 121669-70-3 ]

[ 121669-70-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 3469-69-0 ]
  • [ 24424-99-5 ]
  • [ 121669-70-3 ]
YieldReaction ConditionsOperation in experiment
100% With triethylamine In tetrahydrofuran at 20℃; for 2 h; 4-Iodopyrazole (20 mmol) was treated with Et3N (30 mmol) and (Boc)2O (22 mmol) in THF (60 mL) at r.t. for 2 hours to form N-Boc-4-iodopyrazole (5.88 g, 100percent). N-Boc-4-iodopyrazolyle in THF (100 mL) was reacted with hexamethylditin (20 mmol) in the presence of Pd(Ph3P)4 (1.1 g, 1 mmol) under nitrogen at 78°C overnight. To it was added aqueous 10percent KF and the resulting mixture was stirred for 30 minutes, and then filtered through a pad of Celite. The filtrate was extracted with EtOAc. The EtOAc layer was washed with water, and dried over MgSO4. Filtration and concentration followed by purification of the mixture by column chromatography afforded the 3-trimethyltinpyrazole derivative (5 g, 75percent) as a white solid.
98% With triethylamine In tetrahydrofuran at 20℃; for 3 h; ieri-Butyl 4-iodo-1 H-pyrazole-1 -carboxylate (2); [00189] 4-lodopyrazole (1) (7.85g 40.4mmole) was dissolved in THF (120ml_) and triethylamine (8.5ml_, 6.12g 60.5mmole) and di-terf-butyl dicarbonate (9.7g, 44.5mmole) were added. The reaction was stirred at r.t. for 3 hours. The THF was evaporated and ethyl acetate (100ml_) was added. The solution was washed with water (2x50ml_) and with brine, then dried and evaporated to leave an oil (14.2g). The crude product was purified by chromatography on a pad of silica in a sinter (10cm diam, 6cm thick) eluted with 10percent ethyl acetate in cyclohexane (1 1 x90ml_), then 20percent ethyl acetate in cyclohexane (3x90ml_) to give the protected pyrazole 2 (1 1 .66g 98percent). 1H-NMR (CDCI3, 500MHz): δ 1 .68 (s, 9H), 7.73 (s, 1 H), 8.17 (s, 1 H).
98% With triethylamine In tetrahydrofuran at 20℃; for 3 h; tert-Butyl 4-iodo-1H-pyrazole-1-carboxylate (2)
4-Iodopyrazole (1) (7.85 g 40.4 mmole) was dissolved in THF (120 mL) and triethylamine (8.5 mL, 6.12 g 60.5 mmole) and di-tert-butyl dicarbonate (9.7 g, 44.5 mmole) were added.
The reaction was stirred at r.t. for 3 hours.
The THF was evaporated and ethyl acetate (100 mL) was added.
The solution was washed with water (2*50 mL) and with brine, then dried and evaporated to leave an oil (14.2 g).
The crude product was purified by chromatography on a pad of silica in a sinter (10 cm diam, 6 cm thick) eluted with 10percent ethyl acetate in cyclohexane (11*90 mL), then 20percent ethyl acetate in cyclohexane (3*90 mL) to give the protected pyrazole 2 (11.66 g 98percent).
1H-NMR (CDCl3, 500 MHz): δ 1.68 (s, 9H), 7.73 (s, 1H), 8.17 (s, 1H).
90% at 20 - 35℃; Large scale In the reaction kettle, add 4 - iodine pyrazole (1.94 kg, 10 μM) and tetrahydrofuran 5 kg, stirring to dissolve, heating to the 20 - 30 °C, slow carbon acid di-tert-butyl adds by drops two (2.18 kg, 10 μM), drop the temperature increases slightly, the control temperature of not more than 35 °C. The completion of the dropping, stirring 1 - 2 hours, TLC confirms the completion of the reaction. The reaction liquid under reduced pressure when the distillation is carried out to the does not flow the fluid, adding 1.2 kg normal heptane cooling to 0 °C beating, filtering, drying to obtain N - BOC - 4 - iodine pyrazole 2.65 kg, yield 90percent, HPLC: 97.4percent.
78.5% With triethylamine In dichloromethane at 20℃; General procedure: To a solution of pyrazole 1-5 (1 equiv.) and triethylamine (1.5 equiv.) in dichloromethane (for 0.05mol of pyrazole – 50 mL of dichloromethane were user) Di-tert-butyl dicarbonate (1.2 equiv) wereadded at room temperature and left to stir overnight. Dichloromethane was washed with saturatedNaHCO3 solution (1×25 mL – for 50 mL of dichloromethane) then with deionized H2O (1 × 25mL). Organic layer was dried with anhydrous Na2SO4, and evaporated under reduced pressure.

References: [1] Patent: EP946508, 2009, B1, . Location in patent: Page/Page column 58.
[2] Patent: WO2012/123745, 2012, A1, . Location in patent: Page/Page column 64.
[3] Angewandte Chemie - International Edition, 2013, vol. 52, # 32, p. 8290 - 8294[4] Angew. Chem., 2013, vol. 125, # 32, p. 8448 - 8452,5.
[5] Journal of Medicinal Chemistry, 2013, vol. 56, # 24, p. 10045 - 10065.
[6] Patent: US2013/345181, 2013, A1, . Location in patent: Paragraph 0621; 0623.
[7] Patent: CN106188116, 2016, A, . Location in patent: Paragraph 0018.
[8] Arkivoc, 2014, vol. 2014, # 6, p. 54 - 71.
  • 2
  • [ 3469-69-0 ]
  • [ 121-44-8 ]
  • [ 121669-70-3 ]
References: [1] Patent: US6020357, 2000, A, .
 

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 121669-70-3 ]

Amides

Chemical Structure| 219580-32-2

A128668 [219580-32-2]

tert-Butyl 1H-pyrazole-1-carboxylate

Similarity: 0.84

Chemical Structure| 1018446-95-1

A243534 [1018446-95-1]

tert-Butyl 4-amino-1H-pyrazole-1-carboxylate

Similarity: 0.76

Chemical Structure| 1150271-23-0

A217555 [1150271-23-0]

tert-Butyl 4-bromo-1H-pyrazole-1-carboxylate

Similarity: 0.76

Chemical Structure| 821767-61-7

A114821 [821767-61-7]

tert-Butyl 4-formyl-1H-pyrazole-1-carboxylate

Similarity: 0.75

Chemical Structure| 877399-73-0

A127688 [877399-73-0]

1-Boc-4-(4-Iodo-1H-pyrazol-1-yl)piperidine

Similarity: 0.68

Related Parent Nucleus of
[ 121669-70-3 ]

Pyrazoles

Chemical Structure| 219580-32-2

A128668 [219580-32-2]

tert-Butyl 1H-pyrazole-1-carboxylate

Similarity: 0.84

Chemical Structure| 1018446-95-1

A243534 [1018446-95-1]

tert-Butyl 4-amino-1H-pyrazole-1-carboxylate

Similarity: 0.76

Chemical Structure| 1150271-23-0

A217555 [1150271-23-0]

tert-Butyl 4-bromo-1H-pyrazole-1-carboxylate

Similarity: 0.76

Chemical Structure| 821767-61-7

A114821 [821767-61-7]

tert-Butyl 4-formyl-1H-pyrazole-1-carboxylate

Similarity: 0.75

Chemical Structure| 877399-73-0

A127688 [877399-73-0]

1-Boc-4-(4-Iodo-1H-pyrazol-1-yl)piperidine

Similarity: 0.68