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Chemical Structure| 504-30-3 Chemical Structure| 504-30-3

Structure of 504-30-3

Chemical Structure| 504-30-3

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CAS No.: 504-30-3

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Product Details of [ 504-30-3 ]

CAS No. :504-30-3
Formula : C4H4N2O
M.W : 96.09
SMILES Code : O=C1C=CC=NN1
MDL No. :MFCD00099605
InChI Key :AAILEWXSEQLMNI-UHFFFAOYSA-N
Pubchem ID :68153

Safety of [ 504-30-3 ]

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

Computational Chemistry of [ 504-30-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 7
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 2.0
Num. H-bond donors 1.0
Molar Refractivity 24.86
TPSA ?

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

45.75 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

0.74
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

-0.71
Log Po/w (WLOGP)?

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

-0.23
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.

-0.27
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

1.24
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.15

Water Solubility

Log S (ESOL):?

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

-0.62
Solubility 22.9 mg/ml ; 0.238 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.

0.22
Solubility 161.0 mg/ml ; 1.68 mol/l
Class?

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

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

-1.47
Solubility 3.23 mg/ml ; 0.0337 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

 No
Log Kp (skin permeation)?

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

-7.39 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

 2.0
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)

 1.37

Application In Synthesis of [ 504-30-3 ]

* 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 [ 504-30-3 ]

[ 504-30-3 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 504-30-3 ]
  • [ 1120-95-2 ]
YieldReaction ConditionsOperation in experiment
63% With trichlorophosphate; a 3-Chloropyridazine 3-(2H)-Pyridazinone (1 g, 10.4 mmol) was treated with phosphorous oxychloride (10 mL) at 90° C. for 4 H. The mixture was poured into ice (100 g), basified with 50percent NaOH, and extracted with CH2 Cl2 (3*150 mL). The combined organic extracts were dried (MgSO4) and concentrated to give the title compound as a yellow solid (750 mg, 63percent): MS (ES) m/e 115 [M+H]+.
46% Step A 3-(2H)-pyridazinone (5.0 g, 52.0 mmole) was treated with phosphorous oxychloride (17 ml, 179 mmole) at 85° C. for 4.5 hours. The mixture was poured into 400 g ice/H2O, basified (pH>10) with 50percent NaOH, and extracted with EtOAc (4*). The combined organic layers were washed with brine, dried (MgSO4), and concentrated. The material was run through a Hak-Pak (SiO2, 1:1 hexanes/EtOAc) to give 2.8 g (46percent) of 3-chloropyridazinone.
Example 130 2-Chloro-N-(1 -hydroxy-cyclohexylmethyl)-5-(pyridazin-3-yloxy)- benzamide130.1 3-Chloro-pyridazineA suspension of 3(2H)-pyridazinone (1 g) in phosphorus oxychloride (0.970 mL) was heated to 80°C for 18h. The reaction mixture was evaporated off and the residue was treated with ice 2M solution of NaOH and extracted with EtOAc. The organic phase was washed with brine, dried over MgS04 and concentrated in vacuo to give 857 mg of the crude titled compound as a purple solid.1H NMR ((CD3)2SO) delta: 9.27 (d, J = 4.7 Hz, 1 H), 7.95 (d, J = 8.7 Hz, 1 H), 7.82 (dd, 4 = 8.7 Hz, J2 = 4.7 Hz, 1 H)
With trichlorophosphate; at 80℃; for 18h; 130.1 3-Chloro-pyridazine A suspension of 3(2H)-pyridazinone (1 g) in phosphorus oxychloride (0.970 mL) was heated to 80° C. for 18 h. The reaction mixture was evaporated off and the residue was treated with ice 2M solution of NaOH and extracted with EtOAc. The organic phase was washed with brine, dried over MgSO4 and concentrated in vacuo to give 857 mg of the crude titled compound as a purple solid. 1H NMR ((CD3)2SO) delta: 9.27 (d, J=4.7 Hz, 1H), 7.95 (d, J=8.7 Hz, 1H), 7.82 (dd, J1=8.7 Hz, J2=4.7 Hz, 1H)

  • 2
  • [ 867130-58-3 ]
  • [ 504-30-3 ]
  • 3
  • [ 54404-06-7 ]
  • [ 504-30-3 ]
  • 4
  • [ 504-30-3 ]
  • [ 10025-87-3 ]
  • [ 1120-95-2 ]
  • 5
  • [ 504-30-3 ]
  • [ 1120-95-2 ]
YieldReaction ConditionsOperation in experiment
92% With trichlorophosphate; at 60℃; for 1.5h; Preparation 118: 3-Chloro-pyridazine (Prepi 18); A mixture of pyridazin-3-ol (1.9 g, 19.8 mmol) in POCI3 (19 ml) was heated to 600C for 90 minutes. After cooling to room temperature, the reaction was quenched in ice/water and neutralized with solid NaHCO3. The product was extracted with ethyl acetate, the organic phase was washed with brine, dried (Na2SO4) and evaporated to give 2.1 g of the title compound as a brown solid (92percent yield). MS (ES) (m/z): 115.1 [M+H]+.
67% In trichlorophosphate; 3-chloropyridazine A solution of 3-hydroxypyridazine (96 g, 1 mol) in phosphorous oxychloride (800 ml) is refluxed on an oil bath for 4 h. The excess amount of POCl3 is removed in vacuum, the residue is cooled and added to 2 kg of ice. The reaction mixture is then neutralized with aqueous ammonia and extracted with chloroform (4x500 ml). The combined organic extract is washed with brine (3x200 ml), dried over MgSO4 and the solvent is removed in vacuum, yielding the desired product (76 g, 67percent).
 

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