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[ CAS No. 1032943-43-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1032943-43-3
Chemical Structure| 1032943-43-3
Chemical Structure| 1032943-43-3
Structure of 1032943-43-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1032943-43-3 ]

CAS No. :1032943-43-3 MDL No. :MFCD11109831
Formula : C6H4BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :KFGSMEJCZZYNNG-UHFFFAOYSA-N
M.W : 198.02 Pubchem ID :46916247
Synonyms :

Calculated chemistry of [ 1032943-43-3 ]      Expand+

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 : 1.0
Molar Refractivity : 41.59
TPSA : 41.57 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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.88
Log Po/w (XLOGP3) : 1.17
Log Po/w (WLOGP) : 1.72
Log Po/w (MLOGP) : 0.68
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.47
Solubility : 0.67 mg/ml ; 0.00338 mol/l
Class : Soluble
Log S (Ali) : -1.64
Solubility : 4.55 mg/ml ; 0.023 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0797 mg/ml ; 0.000403 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 1032943-43-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310+P330-P405-P501 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1032943-43-3 ]

* 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.

  • Upstream synthesis route of [ 1032943-43-3 ]
  • Downstream synthetic route of [ 1032943-43-3 ]

[ 1032943-43-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1227573-02-5 ]
  • [ 1032943-43-3 ]
YieldReaction ConditionsOperation in experiment
31.3% With hydrazine hydrate In 1,2-dimethoxyethane at 110℃; To a solution of 3-bromo-5-fluoroisonicotinaldehyde (5.0 g, 24.5 mmol, 1.0 eq) in DME (25.0 mL) was added Η2 Η220 (25.0 mL) and the reaction mixture was heated at 110 °C overnight. After the reaction was complete, the solvent was concentrated. The resulting residue was diluted by water, extracted by EA (100.0 mL X 3), washed by brine, dried over Na2S04, concentrated. The resulting residue was purified by column chromatography (PE: EA = 2: 1) to provide 4-bromo-lH-pyrazolo[3,4-c]pyridine (1.5 g, 31.3percent) as a white solid. LCMS (M+H+) m/z calculated 198.1, found 198.2.
Reference: [1] Patent: WO2018/11628, 2018, A1, . Location in patent: Paragraph 00662
  • 2
  • [ 407-20-5 ]
  • [ 1032943-43-3 ]
Reference: [1] Patent: WO2018/11628, 2018, A1,
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