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[ CAS No. 1120-95-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1120-95-2
Chemical Structure| 1120-95-2
Structure of 1120-95-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1120-95-2 ]

CAS No. :1120-95-2 MDL No. :MFCD06801356
Formula : C4H3ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :IBWYHNOFSKJKKY-UHFFFAOYSA-N
M.W : 114.53 Pubchem ID :11274989
Synonyms :

Calculated chemistry of [ 1120-95-2 ]

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 : 0.0
Molar Refractivity : 27.04
TPSA : 25.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : 0.1
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 0.98

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.25
Solubility : 6.48 mg/ml ; 0.0566 mol/l
Class : Very soluble
Log S (Ali) : -0.2
Solubility : 72.9 mg/ml ; 0.636 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.21
Solubility : 0.705 mg/ml ; 0.00615 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 1120-95-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1120-95-2 ]

* 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.

  • Upstream synthesis route of [ 1120-95-2 ]
  • Downstream synthetic route of [ 1120-95-2 ]

[ 1120-95-2 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 1120-95-2 ]
  • [ 124-41-4 ]
  • [ 19064-65-4 ]
Reference: [1] Journal of the American Chemical Society, 1945, vol. 67, p. 60
  • 2
  • [ 504-30-3 ]
  • [ 1120-95-2 ]
YieldReaction ConditionsOperation in experiment
46%
Stage #1: at 85℃; for 4.5 h;
Stage #2: With sodium hydroxide In water at 0℃;
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.
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 21, p. 7858 - 7865
[2] Patent: US6159964, 2000, A,
[3] Patent: US2005/250713, 2005, A1, . Location in patent: Page/Page column 30
[4] Journal of the American Chemical Society, 1945, vol. 67, p. 60
[5] Journal of the Chemical Society, 1948, p. 2191,2194
[6] Bulletin de la Societe Chimique de France, 1959, p. 1793,1796
[7] Patent: WO2012/114268, 2012, A1, . Location in patent: Page/Page column 118
[8] Patent: US2014/73651, 2014, A1, . Location in patent: Paragraph 0871; 0872
  • 3
  • [ 504-30-3 ]
  • [ 1120-95-2 ]
YieldReaction ConditionsOperation in experiment
92% at 60℃; for 1.5 h; 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]+.
Reference: [1] Patent: WO2007/113232, 2007, A1, . Location in patent: Page/Page column 122
[2] Patent: EP2743266, 2014, A2, . Location in patent: Page/Page column
  • 4
  • [ 504-30-3 ]
  • [ 10025-87-3 ]
  • [ 1120-95-2 ]
Reference: [1] Chemische Berichte, 1909, vol. 42, p. 657
  • 5
  • [ 1120-95-2 ]
  • [ 5469-70-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2001, vol. 44, # 3, p. 350 - 361
[2] Chemische Berichte, 1948, vol. 81, p. 1,10
[3] Patent: DE859621, 1957, ,
[4] Journal of the Chemical Society, 1948, p. 2191,2194
[5] Journal of the American Chemical Society, 1942, vol. 64, p. 2902
[6] Journal of the Chemical Society, 1948, p. 2191,2194
[7] Journal of the American Chemical Society, 1942, vol. 64, p. 2902
  • 6
  • [ 1120-95-2 ]
  • [ 40972-16-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1959, p. 1793,1796
  • 7
  • [ 1120-95-2 ]
  • [ 62567-44-6 ]
Reference: [1] Journal of the American Chemical Society, 1945, vol. 67, p. 60
  • 8
  • [ 1120-95-2 ]
  • [ 141-52-6 ]
  • [ 62567-44-6 ]
Reference: [1] Journal of the American Chemical Society, 1945, vol. 67, p. 60
  • 9
  • [ 1120-95-2 ]
  • [ 135034-10-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 8, p. 1896 - 1900
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