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[ CAS No. 119-39-1 ] {[proInfo.proName]}

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Chemical Structure| 119-39-1
Chemical Structure| 119-39-1
Structure of 119-39-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 119-39-1 ]

CAS No. :119-39-1 MDL No. :MFCD00006892
Formula : C8H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :IJAPPYDYQCXOEF-UHFFFAOYSA-N
M.W : 146.15 Pubchem ID :8394
Synonyms :

Calculated chemistry of [ 119-39-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.36
TPSA : 45.75 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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 0.75
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.25

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.89
Solubility : 1.88 mg/ml ; 0.0128 mol/l
Class : Very soluble
Log S (Ali) : -1.29
Solubility : 7.49 mg/ml ; 0.0513 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.21
Solubility : 0.0895 mg/ml ; 0.000612 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 119-39-1 ]

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

Application In Synthesis of [ 119-39-1 ]

* 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 [ 119-39-1 ]
  • Downstream synthetic route of [ 119-39-1 ]

[ 119-39-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 119-39-1 ]
  • [ 19064-73-4 ]
YieldReaction ConditionsOperation in experiment
66% With bromine; potassium bromide In water at 20℃; for 31 h; Heating The reaction was carried out in a round-bottom flask fitted with a magnetic stirrer bar. To a suspension of phthalazin-1(2H)-one (2) or 2-methylphthalazin-1(2H)-one (5) or pyridopyridazinone 8 (6.84mmol) in water (55mL) (Method A) or in the acetate buffer solution pH=5.8 (55mL) (Method B), was added potassium bromide (8.44mmol) and bromine (8.44mmol) at an ambient temperature. The mixture was then stirred for 6h at an ambient temperature, and next the whole was heated to boiling and stirred for 25h until the bromine colour entirely disappeared. After cooling to an ambient temperature (in the case of 9 the mixture was adjusted to pH 7 with saturated NaHCO3) the separated solid was collected by filtration and washed with water (5mL). The crude product was purified by flash chromatography. 4.4.1 4-Bromophthalazin-1(2H)-one (3) (Path A) White solid; Yield: 693 mg, 45percent (Method A), 1.02 g, 66percent (Method B); Mp: 279-281 °C, (lit. 277-279 °C;273 °C ); Rf (DCM/AcOEt/Hex 6:1:1)=0.24; FTIR (KBr): ν=3022, 2931, 2892, 1671, 1659 (C=O), 1581 cm-1; 1H NMR (600 MHz, DMSO-d6): δ=12.94 (s, 1H, NH), 8.26 (d, J=7.9 Hz, 1H, 8 Ar-H), 8.06-8.01 (m, 1H, Ar-H), 7.97-7.91 (m, 2H, Ar-H); 13C NMR (150 MHz, DMSO-d6): δ=159.1 (C=O), 134.8, 133.1, 129.9, 129.4, 128.2, 127.6, 126.5 ppm; HRMS (ESI) m/z: calcd for C8H6BrN2O [M+H]+ 224.9658, found 224.9658.
Reference: [1] Journal of Organic Chemistry, 2016, vol. 81, # 4, p. 1520 - 1526
[2] Tetrahedron, 2016, vol. 72, # 49, p. 7942 - 7951
  • 2
  • [ 119-39-1 ]
  • [ 304-20-1 ]
YieldReaction ConditionsOperation in experiment
65%
Stage #1: at 75℃; for 0.5 h;
Stage #2: With hydrazine hydrate In ethanol; water at 60 - 70℃; for 2 h;
Stage #3: With hydrogenchloride In ethanol; water
Phthalazin-1(2H)-one (7 mmol) and POCl3 (56 mmol) were charged into a 100-mL, 3-necked flask and heated at 75°C for 30 min. After being cooled to room temperature, the mixture was poured into ice water and then added additional 10percent NaOH until the pH of the solution is 7.5. The solid was isolated by filtration and washed with 2 ml iced water. The resulting solid was dissolved in EtOH (6 ml), to which 50percent hydrazine hydrate (3 ml) was added. After stirring at 60-70°C for 2h, the pH value of the mixture was adjusted to 3 with 15percent hydrochloric acid. Then the mixture was cooled to 0-5°C. The solid was isolated by filtration, washed with iced EtOH (2 ml), and dried, giving the desired product (894 mg, 65percent yield).
Reference: [1] Tetrahedron, 2016, vol. 72, # 50, p. 8282 - 8286
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