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Chemical Structure| 17408-16-1 Chemical Structure| 17408-16-1

Structure of 17408-16-1

Chemical Structure| 17408-16-1

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CAS No.: 17408-16-1

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Product Details of [ 17408-16-1 ]

CAS No. :17408-16-1
Formula : C9H9NO3
M.W : 179.17
SMILES Code : CCC(C1=CC=CC([N+]([O-])=O)=C1)=O
MDL No. :MFCD00051516
Boiling Point : No data available
InChI Key :VSPOTMOYDHRALZ-UHFFFAOYSA-N
Pubchem ID :87096

Safety of [ 17408-16-1 ]

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

Computational Chemistry of [ 17408-16-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 13
Num. arom. heavy atoms 6
Fraction Csp3 0.22
Num. rotatable bonds 3
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 50.27
TPSA ?

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

62.89 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.62
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

1.89
Log Po/w (WLOGP)?

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

2.19
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.

0.91
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

0.34
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.39

Water Solubility

Log S (ESOL):?

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

-2.29
Solubility 0.929 mg/ml ; 0.00519 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.

-2.83
Solubility 0.263 mg/ml ; 0.00147 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

-2.52
Solubility 0.545 mg/ml ; 0.00304 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

 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.

-6.05 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)

 1.75

Application In Synthesis of [ 17408-16-1 ]

* 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 [ 17408-16-1 ]

[ 17408-16-1 ] Synthesis Path-Downstream   1~32

  • 1
  • [ 463-04-7 ]
  • [ 17408-16-1 ]
  • [ 98879-69-7 ]
  • 2
  • [ 17408-16-1 ]
  • 5-ethyl-5-(3-nitro-phenyl)-imidazolidine-2,4-dione [ No CAS ]
  • 3
  • [ 17408-16-1 ]
  • [ 67531-69-5 ]
  • 4
  • [ 17408-16-1 ]
  • [ 1197-05-3 ]
YieldReaction ConditionsOperation in experiment
Pt/C; In diethyl ether; PREPARATION 72 3-Aminopropiophenone (Formula R-2) Refer to Chart R To a solution of <strong>[17408-16-1]3-nitropropiophenone</strong> (Formula R-1) (1.79 g) in diethyl ether is added 5% Pt/C catalyst (0.20 g). The resulting suspension is placed under a hydrogen gas atmosphere and stirred for 6 hours. The reaction mixture is filtered through a pad of Celite and the pad washed with additional portions of diethyl ether. The combined filtrates are concentrated under reduced pressure to provide 1.49 g of the title compound as pale yellow, low melting solid. Physical characteristics are as follows: 1 H NMR delta1.2, 3.0, 6.9, 7.2-7.4
  • 5
  • [ 17408-16-1 ]
  • [ 2524-81-4 ]
  • 6
  • [ 17408-16-1 ]
  • [ 90-02-8 ]
  • 3-methyl-2-(3-nitro-phenyl)-chromenylium; perchlorate [ No CAS ]
  • 7
  • [ 17408-16-1 ]
  • [ 100-63-0 ]
  • [ 113613-40-4 ]
  • 9
  • [ 93-55-0 ]
  • [ 17408-16-1 ]
  • [ 98879-69-7 ]
  • 10
  • [ 17408-16-1 ]
  • [ 29067-53-6 ]
YieldReaction ConditionsOperation in experiment
With methanol; sodium tetrahydroborate; at 0 - 20℃; for 1h; Example 11 : Preparation of compound 1045Step 1 :<strong>[17408-16-1]3-Nitropropiophenone</strong> (300 mg, 1.67 mmol, Aldrich) is dissolved in MeOH (16 mL) and cooled to 0C. Sodium borohydride (76 mg, 2.00 mmol) is added and the reaction mixture is stirred for 1 h at RT. The reaction mixture is concentrated under vacuum to dryness. The crude material is purified by flash chromatography (25% EtOAc in Hex to 35% EtOAc in Hex) to isolate product 11.1.
  • 11
  • [ 17408-16-1 ]
  • [ 23281-57-4 ]
  • [ 23204-79-7 ]
  • 12
  • [ 17408-16-1 ]
  • [ 23204-79-7 ]
  • 13
  • [ 17408-16-1 ]
  • [ 68-12-2 ]
  • [ 4302-39-0 ]
  • 14
  • [ 594-71-8 ]
  • [ 17408-16-1 ]
  • [ 81096-33-5 ]
  • [ 81096-26-6 ]
  • 2,3-Dimethyl-1,4-bis-(3-nitro-phenyl)-butane-1,4-dione [ No CAS ]
  • 15
  • [ 17408-16-1 ]
  • 1-3'-nitrophenyl-1-oxopropane-2-sulphinyl chloride [ No CAS ]
  • 16
  • [ 93-55-0 ]
  • [ 17408-16-1 ]
  • [ 17408-15-0 ]
  • [ 3758-70-1 ]
  • 17
  • [ 17408-16-1 ]
  • [ 109-94-4 ]
  • 2-hydroxymethylene-1-(3-nitrophenyl)propan-1-one [ No CAS ]
  • 18
  • [ 17408-16-1 ]
  • [ 32780-90-8 ]
  • 19
  • [ 17408-16-1 ]
  • m-Nitropropiophenon-azin [ No CAS ]
  • 20
  • [ 17408-16-1 ]
  • [ 62327-21-3 ]
  • 3-(3-nitrophenyl)pent-2-enoic acid tert-butyl ester [ No CAS ]
  • 21
  • [ 17408-16-1 ]
  • m-nitroα-chloropropiophenone [ No CAS ]
  • 22
  • [ 50-00-0 ]
  • [ 17408-16-1 ]
  • 3-(N,N-dimethylamino)propiophenone [ No CAS ]
  • 23
  • [ 17408-16-1 ]
  • [ 1205-36-3 ]
YieldReaction ConditionsOperation in experiment
With bromine; In tetrahydrofuran; at 20℃; Dissolved l-(3-nitrophenyl)-propan-l-one (leq) in THF and added bromine (l .leq) in a drop wise fashion. Stirred at r.t. until starting material was consumed by TLC. Diluted the reaction with ether and washed the organics with a dilute solution of sodium bicarbonate. Dried the organics over sodium sulfate; removed the drying salts by filtration and concentrated the filtrate to dryness to obtain the title compound.
  • 24
  • [ 17408-16-1 ]
  • [ 75-64-9 ]
  • 2-tert-Butylamino-1-(3-nitro-phenyl)-propan-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
It is also possible by the process according to the invention to obtain, for example, ... 5-nitro-2,4-dichlorobenzaldehyde, 3-nitro-4-methyl benzaldehyde, 5-bromo-8-nitronaphthalene-1-aldehyde; 3-nitroacetophenone, 3-nitropropiophenone, 4-nitrobenzophenone, 4,4'-dinitrobenzophenone, 3-nitro-4-methyl acetopheone, ...
  • 27
  • 1-<5-nitro-2-amino-phenyl-propanone-(1) [ No CAS ]
  • [ 17408-16-1 ]
  • 28
  • [ 619-24-9 ]
  • EtMgX [ No CAS ]
  • [ 17408-16-1 ]
  • 29
  • [ 67-56-1 ]
  • [ 17408-16-1 ]
  • [ 618-95-1 ]
  • 30
  • [ 17408-16-1 ]
  • [ 88738-78-7 ]
  • methyl (Z)-3-(m-nitrophenyl)-2-pentenoate [ No CAS ]
  • methyl (E)-3-(m-nitrophenyl)-2-pentenoate [ No CAS ]
  • 31
  • [ 17408-16-1 ]
  • [ 88738-84-5 ]
  • methyl (Z)-2-methyl-3-(m-nitrophenyl)-2-pentenoate [ No CAS ]
  • methyl (E)-2-methyl-3-(m-nitrophenyl)-2-pentenoate [ No CAS ]
  • 32
  • [ 17408-16-1 ]
  • [ 2937-50-0 ]
  • (Z)-allyl 1-(3'-nitrophenyl)-1-propenyl carbonate [ No CAS ]
 

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