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| 17420-30-3 Chemical Structure| 17420-30-3
Chemical Structure| 17420-30-3

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

{[proInfo.proName]}

CAS No.: 17420-30-3

,{[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 Online Technical Q&A
Product Citations

Alternative Products

Product Details of [ 17420-30-3 ]

CAS No. :17420-30-3
Formula : C7H5N3O2
M.W : 163.13
SMILES Code : NC1=CC=C(C=C1C#N)N(=O)=O
MDL No. :MFCD00007362
InChI Key :MGCGMYPNXAFGFA-UHFFFAOYSA-N
Pubchem ID :28532

Safety of [ 17420-30-3 ]

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

Calculated chemistry of [ 17420-30-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 12
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 1
Num. H-bond acceptors 3.0
Num. H-bond donors 1.0
Molar Refractivity 44.38
TPSA ?

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

95.63 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

0.76
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

1.83
Log Po/w (WLOGP)?

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

1.58
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.

-0.39
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

-0.67
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.62

Water Solubility

Log S (ESOL):?

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

-2.31
Solubility 0.802 mg/ml ; 0.00492 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.

-3.46
Solubility 0.0568 mg/ml ; 0.000348 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

-1.97
Solubility 1.73 mg/ml ; 0.0106 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

 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

 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.

-6.0 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)

 1.57

Application In Synthesis of [ 17420-30-3 ]

* 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 [ 17420-30-3 ]
  • Downstream synthetic route of [ 17420-30-3 ]

[ 17420-30-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 17420-30-3 ]
  • [ 194423-15-9 ]
References: [1] Journal of Medicinal Chemistry, 2001, vol. 44, # 17, p. 2719 - 2734.
 

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 17420-30-3 ]

Aryls

Chemical Structure| 51762-67-5

A197272 [51762-67-5]

3-Nitrophthalonitrile

Similarity: 0.79

Chemical Structure| 612-24-8

A757779 [612-24-8]

2-Nitrobenzonitrile

Similarity: 0.79

Chemical Structure| 14346-13-5

A306987 [14346-13-5]

2,5-Diaminobenzonitrile

Similarity: 0.78

Chemical Structure| 56043-01-7

A381794 [56043-01-7]

2-Amino-6-methylbenzonitrile

Similarity: 0.78

Chemical Structure| 26830-95-5

A596581 [26830-95-5]

4-Methyl-2-nitrobenzonitrile

Similarity: 0.78

Amines

Chemical Structure| 5925-93-9

A254259 [5925-93-9]

2-Amino-5-methylbenzonitrile

Similarity: 0.78

Chemical Structure| 14346-13-5

A306987 [14346-13-5]

2,5-Diaminobenzonitrile

Similarity: 0.78

Chemical Structure| 56043-01-7

A381794 [56043-01-7]

2-Amino-6-methylbenzonitrile

Similarity: 0.78

Chemical Structure| 63365-23-1

A162741 [63365-23-1]

2-Amino-6-nitrobenzonitrile

Similarity: 0.76

Chemical Structure| 69797-49-5

A257906 [69797-49-5]

2-Amino-3-methylbenzonitrile

Similarity: 0.76

Nitroes

Chemical Structure| 51762-67-5

A197272 [51762-67-5]

3-Nitrophthalonitrile

Similarity: 0.79

Chemical Structure| 612-24-8

A757779 [612-24-8]

2-Nitrobenzonitrile

Similarity: 0.79

Chemical Structure| 26830-95-5

A596581 [26830-95-5]

4-Methyl-2-nitrobenzonitrile

Similarity: 0.78

Chemical Structure| 63365-23-1

A162741 [63365-23-1]

2-Amino-6-nitrobenzonitrile

Similarity: 0.76

Chemical Structure| 939-79-7

A198919 [939-79-7]

4-Methyl-3-nitrobenzonitrile

Similarity: 0.76

Nitriles

Chemical Structure| 51762-67-5

A197272 [51762-67-5]

3-Nitrophthalonitrile

Similarity: 0.79

Chemical Structure| 612-24-8

A757779 [612-24-8]

2-Nitrobenzonitrile

Similarity: 0.79

Chemical Structure| 14346-13-5

A306987 [14346-13-5]

2,5-Diaminobenzonitrile

Similarity: 0.78

Chemical Structure| 56043-01-7

A381794 [56043-01-7]

2-Amino-6-methylbenzonitrile

Similarity: 0.78

Chemical Structure| 26830-95-5

A596581 [26830-95-5]

4-Methyl-2-nitrobenzonitrile

Similarity: 0.78