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[ CAS No. 872619-43-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 872619-43-7
Chemical Structure| 872619-43-7
Chemical Structure| 872619-43-7
Structure of 872619-43-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 872619-43-7 ]

CAS No. :872619-43-7 MDL No. :MFCD15529254
Formula : C9H7BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QFENDXLPFBGAIX-UHFFFAOYSA-N
M.W : 255.07 Pubchem ID :16202927
Synonyms :

Calculated chemistry of [ 872619-43-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.07
TPSA : 54.98 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) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 1.62
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.295 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (Ali) : -2.64
Solubility : 0.59 mg/ml ; 0.00231 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.84
Solubility : 0.0365 mg/ml ; 0.000143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.74

Safety of [ 872619-43-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 872619-43-7 ]

* 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 [ 872619-43-7 ]
  • Downstream synthetic route of [ 872619-43-7 ]

[ 872619-43-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 849068-61-7 ]
  • [ 872619-43-7 ]
YieldReaction ConditionsOperation in experiment
85% for 24 h; Reflux A mixture of 5-bromo-lH-pyrrolo[2,3-b]pyridine-3-carboxylic acid (480 mg, 2 mmol, 1.0 eq) and cone. H2S04 (0.5 mL, cat.) in methanol was refluxed for 24 h. After the reaction was complete, the solvent was concentrated. The resulting residue was dissolved with EA, washed with aq. NaHC03., dried over Na2S04, filtered and concentrated to provide methyl 5-bromo-lH-pyrrolo[2,3-b]pyridine-3-carboxylate (450 mg, 85percent) as a white solid. LCMS (M+H+) m/z calculated 256.1 found 256.1.
72.3% at 70℃; Inert atmosphere To a mixture of 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid (20 g, 82.99 mmol) in MeOH (200 mL) was added SOCl2 (30ml) dropwise at room temperature. After addition, the resulting mixture was heated to 70 C and stirred overnight. TLC (EtOAc) showed the reaction was completed. The solvent was removed in vacuo and then aqueous NaHCO3 (20 mL) was added at which time a precipitate formed. The solid was filtered and dried to give methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-3- carboxylate (15.3g, 72.3percent) as a brown solid.
Reference: [1] Patent: WO2018/11628, 2018, A1, . Location in patent: Paragraph 00694
[2] Patent: WO2016/178110, 2016, A1, . Location in patent: Page/Page column 150
[3] Patent: WO2006/1754, 2006, A1, . Location in patent: Page/Page column 21-22
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