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Chemical Structure| 835-64-3 Chemical Structure| 835-64-3

Structure of 835-64-3

Chemical Structure| 835-64-3

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CAS No.: 835-64-3

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Product Details of [ 835-64-3 ]

CAS No. :835-64-3
Formula : C13H9NO2
M.W : 211.22
SMILES Code : OC1=CC=CC=C1C2=NC3=CC=CC=C3O2
MDL No. :MFCD00005767
InChI Key :GHGZVWOTJDLREY-UHFFFAOYSA-N
Pubchem ID :13269

Safety of [ 835-64-3 ]

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

Computational Chemistry of [ 835-64-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 16
Num. arom. heavy atoms 15
Fraction Csp3 0.0
Num. rotatable bonds 1
Num. H-bond acceptors 3.0
Num. H-bond donors 1.0
Molar Refractivity 61.47
TPSA ?

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

46.26 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.43
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

3.31
Log Po/w (WLOGP)?

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

3.2
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.

2.2
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

2.94
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.82

Water Solubility

Log S (ESOL):?

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

-3.86
Solubility 0.029 mg/ml ; 0.000137 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.

-3.96
Solubility 0.0233 mg/ml ; 0.00011 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

-4.86
Solubility 0.0029 mg/ml ; 0.0000137 mol/l
Class?

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

Moderately 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

 Yes
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

 Yes
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.

-5.24 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<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)

 2.51

Application In Synthesis of [ 835-64-3 ]

* 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 [ 835-64-3 ]

[ 835-64-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1761-56-4 ]
  • [ 835-64-3 ]
YieldReaction ConditionsOperation in experiment
97% With palladium diacetate; caesium carbonate; In N,N-dimethyl-formamide; at 20 - 80℃; Intermediate 1 (43mg, 0.2mmol), Pd (OAc)2(2.3mg, 0.01mmol) and Cs2CO3(130mg, 0.4mmol) dissolved in 10 ml DMF (dimethylformamide) solution, stirred at room temperature for 5 minutes was heated to 80 deg.] C, while below the liquid continuously fed to the oxygen;Step C, by TLC (thin layer chromatography) to detect the reaction process,Procedure D, after completion of the reaction, 20mL of deionized water was added; the solution was filtered, the precipitate was rinsed with water, then redissolved in 5mL 20mLCH2Cl2The first with 1% EDTA solution rinse (AIM: To remove excess palladium catalyst), then wash with water;Step E, the organic phase was dried over anhydrous Na2SO4After drying, the solvent was distilled off under reduced pressure, to give a yield of 97% of the final compound HBO.
82% With sodium cyanide; oxygen; In N,N-dimethyl-formamide; at 20℃; for 8h; General procedure: An imine 3 (0.50 mmol: 1.0 equiv) and NaCN (2.5 mg; 0.050 mmol; 10 mol %) were dissolved in DMF (2.0 mL). The reaction mixture was stirred at room temperature in an open flask and monitored by TLC. On the complete consumption of the imine, the reaction mixture was quenched with H2O, and extracted with Et2O. The organic layer was collected, dried over MgSO4, and concentrated. The crude product was purified by column chromatography
  • 2
  • [ 1761-56-4 ]
  • air [ No CAS ]
  • [ 835-64-3 ]
  • 3
  • [ 773-76-2 ]
  • [ 835-64-3 ]
  • [ 7733-02-0 ]
  • [ 1446786-28-2 ]
YieldReaction ConditionsOperation in experiment
58.8% With ammonia; In water; at 60℃; for 2h; General procedure: Zn(HPB)(Clq) was prepared by adding a solution of zinc sulfate (1mM) in water to a solution of the 5-chloro-8-hydroxyquinoline(1mM) and 2-(2-hydroxyphenyl)benzoxazole (1mM) in acetonitrile. The pH was adjusted to neutral by adding ammonia solution. After stirring the mixture for 2h at 60C on a magnetic stirrer, a crude product precipitated from the solution. The cream colored precipitate was washed with deionised water to remove the excess metal ions and then recrystallized with acetonitrile, to give a pure Zn(HPB)(Clq) as shown in Scheme 1. The recrystallized materials were further purified by vacuum sublimation technique. The chelate gave yellow fluorescence under UV light. Zn(HPB)(Cl2q) was prepared as shown in the reaction, following the above-said procedure using <strong>[773-76-2]5,7-dichloro-8-hydroxyquinoline</strong> instead of 5-chloro-8-hydroxyquinoline. The chelate gave orange-yellow fluorescence under UV light.
 

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