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Chemical Structure| 2144-08-3 Chemical Structure| 2144-08-3

Structure of 2144-08-3

Chemical Structure| 2144-08-3

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CAS No.: 2144-08-3

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Product Details of [ 2144-08-3 ]

CAS No. :2144-08-3
Formula : C7H6O4
M.W : 154.12
SMILES Code : OC1=C(O)C(O)=C(C=O)C=C1
MDL No. :MFCD00003325
InChI Key :CRPNQSVBEWWHIJ-UHFFFAOYSA-N
Pubchem ID :75064

Safety of [ 2144-08-3 ]

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

Computational Chemistry of [ 2144-08-3 ] 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 4.0
Num. H-bond donors 3.0
Molar Refractivity 37.9
TPSA ?

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

77.76 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

0.9
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

0.87
Log Po/w (WLOGP)?

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

0.62
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.

-0.41
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

0.55
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.5

Water Solubility

Log S (ESOL):?

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

-1.68
Solubility 3.21 mg/ml ; 0.0208 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.

-2.09
Solubility 1.26 mg/ml ; 0.00819 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

-0.6
Solubility 38.3 mg/ml ; 0.248 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

 No
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

 Yes
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.62 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.

1.0 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)

 1.12

Application In Synthesis of [ 2144-08-3 ]

* 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.

  • Downstream synthetic route of [ 2144-08-3 ]

[ 2144-08-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 2144-08-3 ]
  • [ 1193-24-4 ]
  • 7,8-dihydroxy-3-coumarincarboxamide [ No CAS ]
  • 2
  • [ 5432-53-1 ]
  • [ 2144-08-3 ]
  • 7,8-dihydroxy-2-(4-dimethylaminostyryl)-1-benzopyrylium hydrogen sulfate [ No CAS ]
YieldReaction ConditionsOperation in experiment
91.6% With sulfuric acid; acetic acid; 7,8-Dihydroxy-2-(4-dimethylaminostyryl)-1-benzopyrylium hydrogen sulfate was prepared from condensation of 2,3,4-trihydroxybenzaldehyde (3 mmol, 0.46 g) with <strong>[5432-53-1]p-dimethylaminostyryl methyl ketone</strong> [9] (3 mmol, 0.57 g). The reagents were dissolved in 8 ml of acetic acid and 2 ml of H2SO4. The reaction mixture was stirred overnight. By the following day ethyl acetate was added and a dark solid precipitated, was filtered off and carefully washed with ethyl acetate and dried yielding 1.12 g of 7,8-dihydroxy-2-(4-dimethylaminostyryl)-1-benzopyrylium hydrogen sulfate (2.75 mmol, 91.6%). 1H NMR (DCl/CD3OD, pD ? 1.0, 400.13 MHz) delta (ppm): 8.84 (1H, d, H4, 3JH4-H3 = 8.6 Hz); 8.55 (1H, d, Hbeta, 3JHbeta-Halpha = 15.6 Hz); 7.99 (2H, d, H2', H6', 3JH2',H6'-H3',H5' = 8.9 Hz); 7.79 (1H, d, H3, 3JH3-H4 = 8.6 Hz); 7.63 (1H, d, H5, 3JH5-H6 = 8.8 Hz); 7.52 (1H, d, Halpha, 3JHalpha-Hbeta = 15.6 Hz); 7.48 (2H, d, H3', H5', 3JH3',H5'-H2',H6' = 8.9 Hz); 7.38 (1H, d, H6, 3JH6-H5 = 8.8 Hz); 3.29 (6H, s, N(CH3)2. 13C NMR (DCl/CD3OD, pD ? 1.0) delta (ppm): 171.89; 157.75; 153.16 (C4); 151.07; 150.66; 149.71 (Cbeta); 147.48; 134.41; 134.02 (C2', C6'); 124.02 (C5); 120.86; 120.60 (C6); 119.5 (C3', C5'); 116.86 (C3); 44.53 . MS-MALDI/TOF+: calcd for C16H13O2+: 308.13 (100%); found: 308.07 [M]+ (100%).
  • 3
  • [ 6964-21-2 ]
  • [ 2144-08-3 ]
  • [ 108-24-7 ]
  • [ 161942-77-4 ]
YieldReaction ConditionsOperation in experiment
83% With potassium acetate; for 16h;Reflux; Inert atmosphere; General procedure: Compounds were synthesized under anhydrous conditions, using a material previously dried at 60 C for at least 12 h and at 300 C for a few minutes immediately before use. A solution containing anhydrous CH3CO2K (2.94 mmol), the corresponding thiophenylacetic acid (1.67 mmol) and the corresponding hydroxysalicylaldehyde (1.67 mmol), in Ac2O (1.2 mL), was refluxed for 16 h. The reaction mixture was cooled, neutralized with 10% aqueous NaHCO3, and extracted with EtOAc (3 × 30 mL). The organic layers were combined, washed with water, dried over anhydrous Na2SO4 and the solvent was evaporated under reduced pressure. The product was purified by recrystallization in EtOH and dried in vacuum to afford the desired compound [26,27].
  • 4
  • [ 2144-08-3 ]
  • [ 7474-78-4 ]
  • 2-(2,3,4-trihydroxyphenyl)-1H-benzimidazole-5-sulfonic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium metabisulfite; In ethanol; water; for 24h;Reflux; General procedure: To a solution of the appropriate 3,4-diaminobenzene derivative (1ad)(2 mmol) in ethanol (15 mL) 2.85 N aqueous solution of sodium metabisulphite (1.6 mL) and the appropriate substituted arylaldehyde(2 mmol) were added. The reaction mixture was heated at reflux for 24 h. The solvent was then evaporated under reduced pressure. The residue was added with HCl 1 N (10 mL), the formed precipitate was filtered off, washed with water (3×10 mL) and purified by crystallization from the adequate solvent to give the title compounds.Following the general procedure benzimidazoles 3 [19], 4 [20], 5 [21],7 [24], 6, 32 and 33 [15] were prepared and their analytical and spectral data are in agreement with those reported in literature.
 

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