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Chemical Structure| 4752-10-7 Chemical Structure| 4752-10-7

Structure of 4752-10-7

Chemical Structure| 4752-10-7

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CAS No.: 4752-10-7

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Product Details of [ 4752-10-7 ]

CAS No. :4752-10-7
Formula : C8H4Cl2N2
M.W : 199.04
SMILES Code : C1=CC=CC2=C(N=NC(=C12)Cl)Cl
MDL No. :MFCD00006909
InChI Key :ODCNAEMHGMYADO-UHFFFAOYSA-N
Pubchem ID :78490

Safety of [ 4752-10-7 ]

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

Computational Chemistry of [ 4752-10-7 ] Show Less

Physicochemical Properties

Num. heavy atoms 12
Num. arom. heavy atoms 10
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 2.0
Num. H-bond donors 0.0
Molar Refractivity 49.56
TPSA ?

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

25.78 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.18
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

3.53
Log Po/w (WLOGP)?

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

2.94
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.

2.84
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

3.21
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.94

Water Solubility

Log S (ESOL):?

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

-3.91
Solubility 0.0242 mg/ml ; 0.000122 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.

-3.76
Solubility 0.0349 mg/ml ; 0.000176 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

-4.57
Solubility 0.00542 mg/ml ; 0.0000272 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

 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.

-5.01 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

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<2.0
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)

 1.8

Application In Synthesis of [ 4752-10-7 ]

* 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 [ 4752-10-7 ]

[ 4752-10-7 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 4752-10-7 ]
  • [ 95-54-5 ]
  • [ 4506-61-0 ]
  • 2
  • [ 4752-10-7 ]
  • [ 5369-19-7 ]
  • (3-<i>tert</i>-butyl-phenyl)-(4-chloro-phthalazin-1-yl)-amine [ No CAS ]
  • 3
  • [ 1075-35-0 ]
  • [ 4752-10-7 ]
  • [ 881170-96-3 ]
YieldReaction ConditionsOperation in experiment
98% With aluminum (III) chloride; In 1,2-dichloro-ethane;Reflux; Inert atmosphere; In a 500 mL round-bottomed flask, <strong>[1075-35-0]5-chloro-2-methylindole</strong> (1.00 g, 6.04 mmol) and 1,4-dichlorophthalazine (1.26 g, 6.34 mmol) were taken up in 80 mL dichloroethane. Aluminum chloride (1.13 g, 8.46 mmol) was added, and the mixture refluxed overnight, under a nitrogen-filled balloon. After cooling slightly, the reaction mixture was poured into a mixture of ice and 2 M hydrochloric acid. This was stirred until all the ice had melted, and the layers separated. The aqueous layer was extracted with additional dichloroethane, and the combined organic extracts washed with brine, dried over anhydrous magnesium sulfate, filtered, and evaporated to give material of sufficient purity to be used directly in the next step (1.95 g, 98% yield): 1H NMR (DMSO-d6) δ 11.88 (s, 1H), 8.34-8.38 (m, 1H), 8.14-8.19 (m, 1H), 8.04-8.10 (m, 1H), 7.93 (dt, J=8.1, 1.0 Hz, 1H), 7.46 (d, J=8.6 Hz, 1H), 7.20 (d, J=1.8 Hz, 1H), 7.13 (dd, J=8.6, 2.0 Hz, 1H), 2.40 (s, 3H)
5-Chloro-2-methylindole (0.74 g, 2.26 mmol) and 1,4-dichloro- phthalazine (0.45 g, 2.26 mmol) were treated with 30 mL of 1,2- dichloroethane and 3.2 mmol of AlCl3 (427 mg). The resulting suspension was heated to 65 C overnight. The reaction was cooled and quenched with 3 niL water. The resultant precipitate was filtered and dried under vacuum to give 0.65 g of the sub-title compound. MS: ESI (negative): 326, 328 (M-H).
  • 4
  • [ 4752-10-7 ]
  • [ 1123-63-3 ]
  • [ 1340596-21-5 ]
YieldReaction ConditionsOperation in experiment
98% With sodium hydride; In N,N-dimethyl-formamide; at 20℃; for 3.0h; General procedure: To a solution of 26 (1 mmol) and 21a and 21d (1 mmol) in dry DMF (5 mL) was added NaH (1.1 mmol) portionwise and the reaction mixture was allowed to stir at room temperature for 3 h, poured on ice-cold water (20 mL) and the solid precipitated out was filtered and dried under high vacuum.
  • 5
  • [ 4752-10-7 ]
  • [ 20605-41-8 ]
  • 6-chloro-3-methoxymethyl-[1,2,4]triazolo[3,4-<i>a</i>]phthalazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
79% In butan-1-ol; at 118℃; for 1h;Inert atmosphere; 1,4-Dichlorophthalazine (500 mg, 2.51 mmol), <strong>[20605-41-8]2-<strong>[20605-41-8]methoxyacetohydrazide</strong></strong> (523.0607 mg, 5.02 mmol) dissolved in 1-Butanol (8 mL) allowed to stir at 118 C under argon atmosphere for 1 h. The solvents were then evaporated off under reduced pressure and purified by silica gel column chromatography. The desired product was obtained as a white color solid in 79% yield (493 mg). 1H NMR (400 MHz, Chloroform-d) delta 8.73 (ddd, J = 8.0, 1.3, 0.6 Hz, 1H), 8.30 (ddd, J = 8.2, 1.2, 0.6 Hz, 1H), 8.03 (ddd, J = 7.9, 7.3, 1.2 Hz, 1H), 7.93- 7.88 (m, 1H), 5.03 (s, 2H), 3.52 (s, 3H). LRMS: C26H28N8O2; (M+H)+ = 485.2 m/z. Yield: 79%.
 

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