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[ CAS No. 1159977-65-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1159977-65-7
Chemical Structure| 1159977-65-7
Chemical Structure| 1159977-65-7
Structure of 1159977-65-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1159977-65-7 ]

CAS No. :1159977-65-7 MDL No. :MFCD12198219
Formula : C6H4BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :CFUOULAGZMUPNF-UHFFFAOYSA-N
M.W : 198.02 Pubchem ID :56698917
Synonyms :

Calculated chemistry of [ 1159977-65-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.69
TPSA : 30.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 1.2
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.516 mg/ml ; 0.0026 mol/l
Class : Soluble
Log S (Ali) : -1.59
Solubility : 5.14 mg/ml ; 0.0259 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.533 mg/ml ; 0.00269 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 1159977-65-7 ]

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

Application In Synthesis of [ 1159977-65-7 ]

* 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.

  • Upstream synthesis route of [ 1159977-65-7 ]
  • Downstream synthetic route of [ 1159977-65-7 ]

[ 1159977-65-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 88497-27-2 ]
  • [ 2032-35-1 ]
  • [ 1159977-65-7 ]
YieldReaction ConditionsOperation in experiment
100% at 80℃; for 16 h; To a solution of 6-bromopyridazin-3-amine (3.48 g, 20 mmol) in EtOH/H2O (5/1, 180 mL) was added 2-bromo-1,1-diethoxyethane (11.8 g, 60 mmol), followed by p-toluenesulphonic acid (20.6 mg, 0.12 mmol). The mixture was stirred at 80° C. for 16 hours and then concentrated in vacuo. The resulted solid was washed with H2O (4 mL), collected by filtration, and dried in a vacuum oven overnight at 40° C. to give the title compound as a gray solid (3.9 g, 100percent). MS (ESI, pos. ion) m/z: 198.1 [M+H]+; 1H NMR (400 MHz, CDCl3): δ 8.71 (d, J=9.6 Hz, 1H), 8.44 (d, J=1.6 Hz, 1H), 8.33 (d, J=1.9 Hz, 1H), 7.97 (d, J=9.6 Hz, 1H).
Reference: [1] Patent: US2014/134133, 2014, A1, . Location in patent: Paragraph 0288
  • 2
  • [ 107-20-0 ]
  • [ 88497-27-2 ]
  • [ 1159977-65-7 ]
YieldReaction ConditionsOperation in experiment
79.63% at 80℃; for 7 h; A 3-amino-6-bromopyridazine (34.8 g, 200 mmol), a 40percent aqueous chloroacetaldehyde solution (58.8, 300 mmol) and 200 mL (158 g) of ethanol were added to a 1000 mL one- The mixture in the reaction flask was stirred at 80 ° C for 7 hours. After the reaction was completed, the mixture was neutralized to pH = 8 with saturated NaHCO 3 solution and added with 400 mL of ethyl acetate. The organic phase was separated and the aqueous phase was extracted with ethyl acetate (2 × 300 mL). The combined organic phase was washed with 200 mL of water and Washed with 200 mL saturated brine, dried over anhydrous Na2SO4, filtered to remove the drying agent, the filtrate was evaporated to remove the solvent to give a tan solid, the tan solid ethyl acetate: n-hexane mixed solution was yellow crystals, yield 79.63 percent.
Reference: [1] Patent: CN106632355, 2017, A, . Location in patent: Paragraph 0011; 0012; 0013; 0014; 0015; 0016; 0017; 0018
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