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Chemical Structure| 612-24-8 Chemical Structure| 612-24-8

Structure of 612-24-8

Chemical Structure| 612-24-8

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CAS No.: 612-24-8

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Product Details of [ 612-24-8 ]

CAS No. :612-24-8
Formula : C7H4N2O2
M.W : 148.12
SMILES Code : N#CC1=CC=CC=C1[N+]([O-])=O
MDL No. :MFCD00007044
InChI Key :SWBDKCMOLSUXRH-UHFFFAOYSA-N
Pubchem ID :11922

Safety of [ 612-24-8 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302+H332
Precautionary Statements:P261-P271

Computational Chemistry of [ 612-24-8 ] 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 3.0
Num. H-bond donors 0.0
Molar Refractivity 39.98
TPSA ?

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

69.61 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.14
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

1.02
Log Po/w (WLOGP)?

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

1.47
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.

0.26
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

-0.36
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.7

Water Solubility

Log S (ESOL):?

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

-1.74
Solubility 2.7 mg/ml ; 0.0183 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.

-2.07
Solubility 1.26 mg/ml ; 0.00848 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

-1.84
Solubility 2.12 mg/ml ; 0.0143 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.

-6.48 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)

 1.82

Application In Synthesis of [ 612-24-8 ]

* 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 [ 612-24-8 ]

[ 612-24-8 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 64-17-5 ]
  • [ 141-52-6 ]
  • [ 612-24-8 ]
  • [ 6609-57-0 ]
  • 2
  • [ 141-52-6 ]
  • [ 612-24-8 ]
  • [ 6609-57-0 ]
  • 3
  • [ 612-24-8 ]
  • [ 98-80-6 ]
  • [ 6476-32-0 ]
YieldReaction ConditionsOperation in experiment
76% With C29H26FeN3Pd(1+)*Cl(1-); oxygen; caesium carbonate; In 1,4-dioxane; dimethyl sulfoxide; at 100℃; for 24h; General procedure: A reaction vessel was charged with a mixture of phenylboronic acid (1.5mmol), Cs2CO3 (1.0mmol), catalyst Ic (1mol%) in dioxane/DMSO (1:1) (2.0mL), and stirred for about 20min under air. Then 4-nitrobenzaldehyde (0.5mmol) was then added. The mixture was heated to 100C and incubated in an oil bath at 100C for 24h under air. After the reaction was complete, the solvent was evaporated under reduced pressure. The product 3aa was obtained by purifying on preparative TLC, eluting with ethyl acetate/petroleum ether, and the yield was calculated based on the 4-nitrobenzaldehyde (the purified products were identified by NMR spectra and comparison of the melting points with the literature data).
  • 4
  • [ 612-24-8 ]
  • [ 108-95-2 ]
  • [ 6476-32-0 ]
  • 5
  • [ 13659-23-9 ]
  • [ 612-24-8 ]
  • [ 1349866-01-8 ]
YieldReaction ConditionsOperation in experiment
96.1% With p-nitrobenzenesulfonic acid; cis-dichlorobis(triphenylphosphine)molybdenum; 1-ethyl-3-methylimidazolium tetrafluoroborate; bis-[(trifluoroacetoxy)iodo]benzene; 4,4'-di-tert-butyl-2,2'-bipyridine; In N,N-dimethyl-formamide; at 85℃; for 11h;Inert atmosphere; At room temperature, In the appropriate amount of the organic solvent (A mixture of N, N-dimethylformamide (DMF) and 1-ethylethyl ether-3- in a mass ratio of 5: 1, 100 mmol of the compound of formula (I), 70 mmol of the compound of the formula (II), 4 mmol of catalyst cis-dichlorobis (triphenylphosphine) molybdenum,12 mmol of organic ligand L1,140 mmol of oxidant bis(trifluoroacetate) iodobenzene and 7 mmol of auxiliary p-nitrobenzene sulfonic acid, then purged with nitrogen, until the reaction atmosphere is a nitrogen atmosphere, and stirred heated to 85 C, the reaction was stirred at this temperature for 11 hours;After completion of the reaction, the reaction system was cooled to room temperature, pH adjusted to neutral, and then washed thoroughly with saturated saline, the mixture was further extracted with ethyl acetate for 2-3 times, organic phases were combined, dried over anhydrous sodium sulfate, concentrated under reduced pressure, resulting residue was subjected to silica gel column chromatography, an equal volume ratio of acetone and petroleum ether mixture was rinsed, Thus, the compound of the above formula (III) was obtained in a yield of 96.1%.
 

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