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| 203395-59-9 Chemical Structure| 203395-59-9
Chemical Structure| 203395-59-9

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

{[proInfo.proName]}

CAS No.: 203395-59-9

,{[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 [ 203395-59-9 ]

CAS No. :203395-59-9
Formula : C13H14BrNO2
M.W : 296.16
SMILES Code : O=C1NC2=C(C=CC(OCCCCBr)=C2)C=C1
MDL No. :MFCD09753615
InChI Key :MBOHAVAGDOGRBS-UHFFFAOYSA-N
Pubchem ID :10756315

Safety of [ 203395-59-9 ]

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

Calculated chemistry of [ 203395-59-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 17
Num. arom. heavy atoms 10
Fraction Csp3 0.31
Num. rotatable bonds 5
Num. H-bond acceptors 2.0
Num. H-bond donors 1.0
Molar Refractivity 73.35
TPSA ?

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

42.09 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.76
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

2.78
Log Po/w (WLOGP)?

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

3.08
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.

2.58
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

4.15
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.07

Water Solubility

Log S (ESOL):?

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

-3.53
Solubility 0.0868 mg/ml ; 0.000293 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.

-3.32
Solubility 0.142 mg/ml ; 0.000479 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

-5.81
Solubility 0.000459 mg/ml ; 0.00000155 mol/l
Class?

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

Moderately 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

 Yes
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.

-6.13 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)

 2.08

Application In Synthesis of [ 203395-59-9 ]

* 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 [ 203395-59-9 ]

[ 203395-59-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 129722-34-5 ]
  • [ 203395-59-9 ]
YieldReaction ConditionsOperation in experiment
98.99% With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In tetrahydrofuran; at 20℃; for 12h;Inert atmosphere; To a 500 mL two-neck round-bottom flask fitted with a magneticstir bar and argon inlet was charged <strong>[129722-34-5]7-[4-bromobutoxy]-3,4-dihydro-2(1H)-quinolinone</strong> 5b (10 g, 0.033 mol) in THF(200 mL). To the aforementioned mixture 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (30.4 g, 0.13 mol) was added and the contents were stirred at rt until the completion of the reaction.Upon the consumption of starting material (as indicatedby TLC), THF was evaporated under reduced pressure. Theresidual product obtained was washed with water (200 mL)and extracted with ethyl acetate (3 × 100 mL). The organiclayer was washed with brine, dried over anhydrous Na2SO4,and concentrated under reduced pressure to furnish the crudeproduct. The crude product was purified by column chromatographyusing Ethyl acetate and n-Hexane as solventsystem to afford the title compound 8b.Yield: 98.99% (9.8 g);1H NMR (400 MHz, DMSO-d6) delta 11.57 (s, 1H), 7.77 (d,J = 9.4 Hz, 1H), 7.53 (d, J = 9.4 Hz, 1H), 6.83-6.69 (m,2H), 6.27 (d, J = 9.6 Hz, 1H), 4.02 (t, J = 6.1 Hz, 2H), 3.59(t, J = 6.6 Hz, 2H), 2.03-1.89 (m, 2H), 1.89-1.74 (m, 2H);13C NMR (100 MHz, DMSO-d6): delta 162.67, 160.72, 141.05,140.44, 129.69, 118.97, 113.77, 111.19, 99.05, 67.28, 35.26,29.46, 27.74; ESI (MS): 296 [M+H]+; HPLC purity: 99.26%[RT: 11.545 min; UV detection at 210 nm; Column: X BridgeC-18, 150 × 4.6 mm, 5 mum particle size; Mobile phase: A)0.1% TFA in water, B) Acetonitrile; T/%B: 0/10, 3/10, 15/95,23/95, 25/10, 30/10; Flowrate: 1.0 mL/min;Diluent:Acetonitrile:Water (80:20)]. 1H NMR spectral data of 8b was foundto be consistent with the values reported in Ref. 16.
 

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 203395-59-9 ]

Bromides

Chemical Structure| 530084-79-8

A120553 [530084-79-8]

(R)-8-(Benzyloxy)-5-(2-bromo-1-hydroxyethyl)quinolin-2(1H)-one

Similarity: 0.80

Chemical Structure| 129722-34-5

A143576 [129722-34-5]

7-(4-Bromobutoxy)-3,4-dihydroquinolin-2(1H)-one

Similarity: 0.78

Chemical Structure| 54675-23-9

A219537 [54675-23-9]

6-Bromo-4-hydroxyquinolin-2(1H)-one

Similarity: 0.74

Chemical Structure| 4876-10-2

A182795 [4876-10-2]

4-Bromomethyl-1,2-dihydroquinoline-2-one

Similarity: 0.68

Chemical Structure| 201677-59-0

A166720 [201677-59-0]

(R)-N-[5-(2-Bromo-1-hydroxyethyl)-2-(phenylmethoxy)phenyl]formamide

Similarity: 0.68

Ethers

Chemical Structure| 913613-82-8

A576216 [913613-82-8]

7-(4-Chlorobutoxy)quinolin-2(1H)-one

Similarity: 0.86

Chemical Structure| 127033-74-3

A151121 [127033-74-3]

N-(3-Methoxyphenyl)cinnamamide

Similarity: 0.84

Chemical Structure| 27667-34-1

A581111 [27667-34-1]

4-Methoxyquinolin-2(1H)-one

Similarity: 0.83

Chemical Structure| 160893-04-9

A288024 [160893-04-9]

5-Methoxyquinolin-2(1H)-one

Similarity: 0.83

Chemical Structure| 27037-34-9

A271001 [27037-34-9]

4-Hydroxy-7-methoxyquinolin-2(1H)-one

Similarity: 0.82

Amides

Chemical Structure| 913613-82-8

A576216 [913613-82-8]

7-(4-Chlorobutoxy)quinolin-2(1H)-one

Similarity: 0.86

Chemical Structure| 127033-74-3

A151121 [127033-74-3]

N-(3-Methoxyphenyl)cinnamamide

Similarity: 0.84

Chemical Structure| 27667-34-1

A581111 [27667-34-1]

4-Methoxyquinolin-2(1H)-one

Similarity: 0.83

Chemical Structure| 160893-04-9

A288024 [160893-04-9]

5-Methoxyquinolin-2(1H)-one

Similarity: 0.83

Chemical Structure| 27037-34-9

A271001 [27037-34-9]

4-Hydroxy-7-methoxyquinolin-2(1H)-one

Similarity: 0.82

Related Parent Nucleus of
[ 203395-59-9 ]

Quinolines

Chemical Structure| 913613-82-8

A576216 [913613-82-8]

7-(4-Chlorobutoxy)quinolin-2(1H)-one

Similarity: 0.86

Chemical Structure| 27667-34-1

A581111 [27667-34-1]

4-Methoxyquinolin-2(1H)-one

Similarity: 0.83

Chemical Structure| 160893-04-9

A288024 [160893-04-9]

5-Methoxyquinolin-2(1H)-one

Similarity: 0.83

Chemical Structure| 27037-34-9

A271001 [27037-34-9]

4-Hydroxy-7-methoxyquinolin-2(1H)-one

Similarity: 0.82

Chemical Structure| 530084-79-8

A120553 [530084-79-8]

(R)-8-(Benzyloxy)-5-(2-bromo-1-hydroxyethyl)quinolin-2(1H)-one

Similarity: 0.80