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| 89282-12-2 Chemical Structure| 89282-12-2
Chemical Structure| 89282-12-2

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

{[proInfo.proName]}

CAS No.: 89282-12-2

,{[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 Online Technical Q&A
Product Citations

Alternative Products

Product Details of [ 89282-12-2 ]

CAS No. :89282-12-2
Formula : C5H4N2O4
M.W : 156.10
SMILES Code : O=C1C([N+]([O-])=O)=C(O)C=CN1
MDL No. :MFCD20278218
InChI Key :BKYGVGWYPFVKTK-UHFFFAOYSA-N
Pubchem ID :54676840

Safety of [ 89282-12-2 ]

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

Calculated chemistry of [ 89282-12-2 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 1
Num. H-bond acceptors 5.0
Num. H-bond donors 2.0
Molar Refractivity 37.11
TPSA ?

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

99.17 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

0.77
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

1.41
Log Po/w (WLOGP)?

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

0.4
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.

-1.48
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

-1.65
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-0.11

Water Solubility

Log S (ESOL):?

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

-2.03
Solubility 1.44 mg/ml ; 0.00925 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.

-3.1
Solubility 0.125 mg/ml ; 0.0008 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

-0.24
Solubility 89.4 mg/ml ; 0.573 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.

-6.25 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.

0.55

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

2.0 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)

 1.91

Application In Synthesis of [ 89282-12-2 ]

* 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 [ 89282-12-2 ]

[ 89282-12-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 89282-12-2 ]
  • [ 629655-23-8 ]
  • 2
  • [ 89282-12-2 ]
  • [ 56-37-1 ]
  • [ 165547-79-5 ]
YieldReaction ConditionsOperation in experiment
With trichlorophosphate; In acetonitrile; Step A: 4-Chloro-2-hydroxy-3-nitropyridine Phosphorous oxychloride (63.4 mL, 0.68 mol) was added dropwise to a stirred mixture of 2,4-dihydroxy-3-nitropyridine (28.92 g, 0.17 mol) and benzyl triethylammonium chloride (155 g, 0.68 mol) in acetonitrile (560 mL). The reaction mixture was warmed to 60 C. for 1 h then was heated to reflux for 1 h. The reaction was cooled and the volatiles were evaporated in vacuo. An ice/water slurry (500 mL) was added to the residual oil and the mixture was stirred for 3 h at 0 C. The solids were collected by filtration, washing with water and hexanes to give the title compound as a solid; NMR (CD3 OD); d 2.33 (s, 3H), 6.39 (s, 1H).
  • 3
  • [ 89282-12-2 ]
  • [ 165547-79-5 ]
YieldReaction ConditionsOperation in experiment
89% With oxalyl dichloride; In dichloromethane; N,N-dimethyl-formamide; at 0 - 20℃; for 4h; To 2,4-dihydroxy-3-nitropyridine (5.00 g, 0.032 mol) at 0 COxalyl chloride (4.07, 0.032 mol) and 5 drops of DMF were added dropwise to dichloromethane (80 mL).The reaction was allowed to rise at room temperature for 4 hours. After the reaction was completed, dichloromethane (100 mL) was added.Wash with saturated sodium bicarbonate solution, water and saturated brine.Dry over anhydrous sodium sulfate. filter,Concentration under reduced pressure gave the product (5.00 g, 89%).
81% With oxalyl dichloride; In N,N-dimethyl-formamide; acetonitrile; at 10 - 35℃; for 0.5h; To a mixture of DMF (7 mL) and acetonitrile (75 mL) was added a solution of oxalyl chloride (8.2 mL, 96.15 mmol) in acetonitrile (15 mL) in drop wise manner. After complete addition, the solution was stirred for 10 minute, and 3- nitropyridine-2 , 4-diol (10 g, 64.10 mmol) was added thereto, and the mixture was continued to stir at room temperature for 30 minutes. The reaction completion was confirmed by TLC, then the acetonitrile was removed under vacuum. The resulting residue was diluted with ice cold water (100 mL) , and the precipitated solid was collected by filtration, and washed with cold water (20 mL) followed by n-hexane (20 mL) . The obtained solid was dried under vacuum to give the title compound (90 g, 81 %) . MS (ESI) m/z: 174.9 (M+l) ; XH NMR (400 MHz, DMSO-d6) : δ 6.59 (d, J = 6.8 Hz, 1H) , 7.76 (d, J = 6.8 Hz, 1H) , 13.10 (br s, 1H) .
69% (1) 4-chloro-3-nitropyridin-2-ol 3-nitropyridin-2,4-diol (1.56 g, 10 mmol) was dissolved in 10 mL MeOH, to which isopropylamine (2.14 mL, 25 mmol) was added, heated to 50 C. and reacted for 2 h. The solvent was concentrated. The residue was dissolved in POCl3 (6 mL), and the stirring was continued for 36 h at room temperature. It was poured into cold water, and the solid obtained through filtration was dried under vacuum to afford 1.2 g light yellow solid with a yield of 69%.
69% (1) 4-chloro-3-nitropyridin-2-ol 3-nitropyridin-2,4- diol (1.56 g, 10 mmol) was dissolved in 10 mL MeOH, to which isopropylamine (2.14 mL, 25 mmol) was added, heated to 50 C and reacted for 2 h. The solvent was concentrated. The residue was dissolved in POCl3 (6 mL), and the stirring was continued for 36 h at room temperature. It was poured into cold water, and the solid obtained through filtration was dried under vacuum to afford 1.2 g light yellow solid with a yield of 69%.

 

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 89282-12-2 ]

Nitroes

Chemical Structure| 947144-26-5

A134607 [947144-26-5]

3-Nitro-6-(trifluoromethyl)pyridine-2,4-diol

Similarity: 0.83

Chemical Structure| 5435-54-1

A140899 [5435-54-1]

3-Nitropyridin-4-ol

Similarity: 0.83

Chemical Structure| 20265-35-4

A260561 [20265-35-4]

2-Methoxy-3-nitropyridine

Similarity: 0.81

Chemical Structure| 31872-62-5

A115235 [31872-62-5]

4-Methoxy-3-nitropyridine

Similarity: 0.78

Chemical Structure| 39745-39-6

A156001 [39745-39-6]

6-Methyl-3-nitropyridin-2-ol

Similarity: 0.78

Related Parent Nucleus of
[ 89282-12-2 ]

Pyridines

Chemical Structure| 947144-26-5

A134607 [947144-26-5]

3-Nitro-6-(trifluoromethyl)pyridine-2,4-diol

Similarity: 0.83

Chemical Structure| 5435-54-1

A140899 [5435-54-1]

3-Nitropyridin-4-ol

Similarity: 0.83

Chemical Structure| 20265-35-4

A260561 [20265-35-4]

2-Methoxy-3-nitropyridine

Similarity: 0.81

Chemical Structure| 31872-62-5

A115235 [31872-62-5]

4-Methoxy-3-nitropyridine

Similarity: 0.78

Chemical Structure| 39745-39-6

A156001 [39745-39-6]

6-Methyl-3-nitropyridin-2-ol

Similarity: 0.78