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| 3619-22-5 Chemical Structure| 3619-22-5

Structure of 3619-22-5

Chemical Structure| 3619-22-5

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

{[proInfo.proName]}

CAS No.: 3619-22-5

,{[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 [ 3619-22-5 ]

CAS No. :3619-22-5
Formula : C8H10N2O
M.W : 150.18
SMILES Code : O=C(NN)C1=CC=C(C)C=C1
MDL No. :MFCD00007607
InChI Key :MFFVZXOPRXMVET-UHFFFAOYSA-N
Pubchem ID :77174

Safety of [ 3619-22-5 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Computational Chemistry of [ 3619-22-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 6
Fraction Csp3 0.12
Num. rotatable bonds 2
Num. H-bond acceptors 2.0
Num. H-bond donors 2.0
Molar Refractivity 42.3
TPSA ?

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

55.12 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

0.83
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

0.72
Log Po/w (WLOGP)?

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

0.6
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.

1.46
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

0.65
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.85

Water Solubility

Log S (ESOL):?

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

-1.5
Solubility 4.79 mg/ml ; 0.0319 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.

-1.46
Solubility 5.26 mg/ml ; 0.035 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

-2.41
Solubility 0.588 mg/ml ; 0.00392 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.

-6.7 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)

 1.0

Application In Synthesis of [ 3619-22-5 ]

* 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 [ 3619-22-5 ]

[ 3619-22-5 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 92-55-7 ]
  • [ 3619-22-5 ]
  • 4-methyl-N’-((5-nitrofuran-2-yl)methylene)benzohydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% With sulfuric acid; acetic acid; In methanol; water; for 1h;Reflux; General procedure: Compounds of series I were synthesized by refluxing <strong>[92-55-7]5-nitro-2-furaldehyde diacetate</strong> 98% (5 mmol) and benzhydrazides (3) (5 mmol) in water, sulphuric acid, acetic acid, and methanol (8:7:8:20 v/v) for 1 h. After cooling, the mixture was poured into cold water to precipitate the azomethine derivatives 20(see structural elucidation of the compounds of series I in Supplementary data, p. S2).
  • 2
  • [ 92-55-7 ]
  • [ 3619-22-5 ]
  • [ 1391119-86-0 ]
  • 3
  • [ 42906-19-4 ]
  • [ 3619-22-5 ]
  • [ 1612251-96-3 ]
YieldReaction ConditionsOperation in experiment
89.4% With acetic acid; In ethanol; at 70℃; for 5h; General procedure: The Compound I (0.79 mmol)was dissolved in 10 mL of absolute ethanol. Then the mixture of R2-CHO (0.66 mmol), 10 mL acetic acid and 3 mL absolute ethanol was added dropwise at 70 °C. The mixture was refluxed for 5 h. The solvent was evaporated. The crude product was purified by flash chromatography (neutral Al2O3).
  • 4
  • [ 41042-12-0 ]
  • [ 3619-22-5 ]
  • (E)-4-methyl-N'-(2-oxo-1-propylindolin-3-ylidene)benzohydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With acetic acid; In methanol;Reflux; General procedure: Isatin based Schiff bases (1-20) were synthesized in three steps,first an esterification carried out by reacting different carboxylicacid with methanol in sulphuric acid (2-3 ml) under reflux conditionfor 12-16 h. The completion of reaction was monitored byTLC. After completion of reaction, reaction mixture was extractedwith hexane to obtained pure esters. Then esters were refluxedwith hydrazine hydrate in methanol with few drops of glacial aceticacid for 3 h. After completion of reaction, reaction mixture waswashed with chloroform to obtained different hydrazides. Thesehydrazides (1mmole) each were than treated with different Isatin(1mmole) in methanol having catalytic amount of glacial acetic acidfor 2-4 h. Reaction completion was monitored through periodicTLC. After completion of reaction, reaction mixture was washedwith n-hexane to obtain our desired products (1-20). The structureof all compounds was established through EI-MS and 1H NMR.
  • 5
  • [ 120-72-9 ]
  • [ 3619-22-5 ]
  • [ 55577-25-8 ]
  • 6
  • [ 13395-36-3 ]
  • [ 3619-22-5 ]
  • C18H25N3NiO4 [ No CAS ]
  • 7
  • [ 13395-36-3 ]
  • [ 3619-22-5 ]
  • C18H24N2O4 [ No CAS ]
  • C18H24N2O4 [ No CAS ]
  • 8
  • [ 704-91-6 ]
  • [ 3619-22-5 ]
  • C16H14N4O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
2.53 g With 3-Methylpyridine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In tetrahydrofuran; at 20℃; for 36h; 2-Chloro-1H-indole-6-carboxylic acid (1.95 g, 10 mmol) and p-methylbenzoylhydrazone(1.5 g, 10 mmol) was suspended in 40 mL of tetrahydrofuran,Then add EDC (3.2g),HOBt (2.1g) and 3-methyl pyridine (3.5mL),After stirring for 24 hours at room temperature,filter,The cake was washed with tetrahydrofuran to give an off-white solid.After drying, 3.05 g of dihydrazide was obtained.Used in the next step without purification.Referring to the method shown in Example 1, wherein "2-chloro-1H-indole-6-carboxylic acid" is replaced with <strong>[704-91-6]1H-<strong>[704-91-6]indazole-6-carboxylic acid</strong></strong>.In this embodiment,1H- indazol-6-carboxylic acid (1.62g, 10mmol),p-Methylbenzoylhydrazone (1.5g, 10mmol),Stir the reaction at room temperature for 36 hours.After drying, 2.53 g of dihydrazide was obtained.In step b,Burgess reagent (3.1g),Raise the temperature and reflux for 3 hours.Recrystallization from anhydrous ethanol gave compound 1-4 (2.13 g) as a white solid product.Yield 90percent.
  • 9
  • [ 103854-64-4 ]
  • [ 3619-22-5 ]
  • C19H17N3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethanol; at 80℃; for 3h; General procedure: 8-Methoxyquinoline-2-carbaldehyde (25, 0.534 mmol) was refluxedwith various substituted acylhydrazines (0.587 mmol, 1.1 eq) in ethanol(5-10 mL) to get acyl hydrazides of 8-hydroxyquinoline. After completionof reaction, quinoline acyl hydrazides were found as precipitateson cooling to -15 C. Precipitates were washed with coldethanol and dried under vacuum. These acyl hydrazides were used directlyfor one pot synthesis of 2,5-disubstituted-1,3,4-oxadiazole usingiodine/K2CO3 catalysed oxidative cyclization. To the acyl hydrazides(1.0 eq) in DMSO (5-10 mL), K2CO3 (3.0 eq) and iodine (1.2 eq) wereadded in sequence and refluxed at 110 C. After the completion, thereaction mixture was cooled and saturated solution of sodium thiosulfatewas added. The precipitates were collected and dried under highvacuum to get the respective compounds (33-50).
  • 10
  • [ 13338-63-1 ]
  • [ 3619-22-5 ]
  • 3-(4-methylphenyl)-5-(3,4,5-trimethoxybenzyl)-4H-1,2,4-triazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
72% With potassium carbonate; In butan-1-ol; at 150℃; for 0.416667h;Microwave irradiation; A mixture of <strong>[13338-63-1]2-(3,4,5-trimethoxyphenyl)acetonitrile</strong> (40, 414?mg, 2?mmol), 4-methylbenzohydrazide (300?mg, 2?mmol) and K2CO3 (415?mg, 3?mmol) in n-BuOH (15?mL) was stirred under microwave irradiation (150?C, 25?min). Then, 25?mL water was added, and the mixture was extracted with EtOAc. The combined organic layers were then washed with brine, dried, filtered, and concentrated. The resultant residue was purified by flash column chromatography (silica gel, PE/EA, 6/1 to 2/1) to afford the desired product 41 (yield: 72%) as a white soild. 1H NMR (600?MHz, CDCl3) δ 7.83 (2H, d, J?=?8.1?Hz), 7.13 (2H, d, J?=?8.0?Hz), 6.45 (2H, s), 4.01 (2H, s), 3.73 (3H, s), 3.67 (6H, s), 2.32 (3H, s); 13C NMR (150?MHz, CDCl3) δ 167.72, 159.20, 152.97, 139.68, 132.26, 129.29, 128.66, 127.28, 126.14, 105.53, 60.59, 57.93, 33.77, 21.21. MS (ESI) m/z 340.1 [M+H]+, 362.1 [M+Na]+, 338.1 [M?-?H]-.
 

Related Products

Historical Records

Technical Information

Categories