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Chemical Structure| 26848-40-8 Chemical Structure| 26848-40-8

Structure of 26848-40-8

Chemical Structure| 26848-40-8

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CAS No.: 26848-40-8

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Product Details of [ 26848-40-8 ]

CAS No. :26848-40-8
Formula : C18H13N3O3
M.W : 319.31
SMILES Code : O=C(NC1=CC=C(C(N2)=C1)NC2=O)C3=C(O)C=C4C=CC=CC4=C3
MDL No. :MFCD00388332
InChI Key :QSDHDEWDUFYUCO-UHFFFAOYSA-N
Pubchem ID :117877

Safety of [ 26848-40-8 ]

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

Computational Chemistry of [ 26848-40-8 ] Show Less

Physicochemical Properties

Num. heavy atoms 24
Num. arom. heavy atoms 19
Fraction Csp3 0.0
Num. rotatable bonds 3
Num. H-bond acceptors 3.0
Num. H-bond donors 4.0
Molar Refractivity 92.66
TPSA ?

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

97.98 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.6
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

2.84
Log Po/w (WLOGP)?

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

2.78
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.

2.11
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

3.28
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.52

Water Solubility

Log S (ESOL):?

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

-4.0
Solubility 0.0322 mg/ml ; 0.000101 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.

-4.56
Solubility 0.00888 mg/ml ; 0.0000278 mol/l
Class?

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

Moderately 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

-6.42
Solubility 0.000123 mg/ml ; 0.000000384 mol/l
Class?

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

Poorly 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.

-6.23 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

0.0 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)

 1.95

Application In Synthesis of [ 26848-40-8 ]

* 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 [ 26848-40-8 ]

[ 26848-40-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 120-35-4 ]
  • [ 26848-40-8 ]
  • [ 12225-06-8 ]
YieldReaction ConditionsOperation in experiment
340 kg In the diazo pot by adding 1000 kg water and 160kg30% hydrochloric acid, is added under agitation giving cash 150kg3-amino-4-methoxy compositions, beating 1 hours, with ice-cooling to 0 C the following, adjusting volume to 2500L, dissolved in advance of to 40% of the content of sodium nitrite (folding stem 42.5 kg sodium nitrite water 64 kg), measured end point keep the potassium iodide starch paper micro-blue, keeping temperature 5-10C, stirring 30 minutes, add 20 kg of diatomaceous earth, stirring 20 minutes, filtered salt solution.A small quantity of water of added to the coupling pot, open stirring, will giving cash 186.5kg5 - (2 the [...] -hydroxy -3 the [...] -naphthalene carboxamide yl) - 2-benzimidazolone adding the colloid rubs into randoms pot, by adding 0.6 kg eighteen alkane mellow base polyoxyethylene ether, beating 0.5 hours, adjusting volume to 1500L, adjusting temperature is 0-10C.The diazonium salt is slowly added to the pulping solution of 5 - (2 the [...] -hydroxy -3 the [...] -naphthalene carboxamide yl) - 2-benzimidazolone suspension coupling reaction in, at the same time, in the coupling process the mass concentration 20% of sodium bicarbonate solution dripped into randoms pan, maintain the reaction system pH value is 5.5-6.0, coupling component dropping time is 0.5-1 hours, randoms temperature 5-10C, randoms end, re-stirring and a half hours, heating to 70-80C, thermal insulation 1-2 hours, the invention aims to, rinse resulting pigment after the coarse filter.Added to the reaction kettle pyrrole winds the alkane alkone 2000L, adding the above-mentioned pigment crude, beating, raising the temperature to 100-110C, thermal insulation 2 hours, specifically pigment conversion situation, cooling to 40-50C, filtering, washing, 80 C drying, crushing C.I is obtained. Pigment red 176 finished product. Number is about 340 kg.
27 parts of the compound (b-3) and 96 parts of a 25% sodium hydroxide aqueous solution were dissolved in 208 parts of methanol to prepare a coupler solution. On the other hand, 20 parts of the compound (a-1) was dispersed in 320 parts of water, ice was added to adjust the temperature to 5 C., 36.3 parts of a 35% hydrochloric acid aqueous solution was added and stirred for 1 hour and then sodium nitrite Was added to 19.2 parts of water to prepare an aqueous solution, and the mixture was stirred for 2 hours. An aqueous solution comprising 93 parts of 80% acetic acid aqueous solution, 106 parts of 25% sodium hydroxide aqueous solution and 112 parts of water was added to prepare an aqueous diazonium salt solution.The coupler solution was injected into the aqueous solution of diazonium salt at 5 C. over 30 minutes to carry out a coupling reaction. After stirring for 2 hours, after disappearance of the diazonium salt was confirmed, it was heated to 60 C., Filtered, washed with water, and dried at 80 C. for 24 hours to obtain 45 parts of the pigment represented by the formula (5). 5 parts of the pigment of the formula (5) was crushed into 100 parts of 98% sulfuric acid and charged at 15 C. or less.Thereafter, the temperature was raised to 60 C., stirred for 2 hours, and slowly added dropwise to 2,000 parts of cold acetone prepared separately. The precipitate was filtered, washed twice with 1000 parts of cold acetone, and dried at 80 C. for 24 hoursAnd dried for 6.1 parts of a red compound. As a result of mass spectrometric analysis by LC-MS, it was identified that the following compound (A-3) was the main component.
 

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