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[ CAS No. 223376-47-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 223376-47-4
Chemical Structure| 223376-47-4
Structure of 223376-47-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 223376-47-4 ]

CAS No. :223376-47-4 MDL No. :MFCD11506115
Formula : C8H7N3O Boiling Point : No data available
Linear Structure Formula :- InChI Key :CZXPBOPRQAPKGX-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :44608104
Synonyms :

Calculated chemistry of [ 223376-47-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.19
TPSA : 71.77 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.6
Log Po/w (XLOGP3) : 0.52
Log Po/w (WLOGP) : 0.66
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : 1.14
Consensus Log Po/w : 0.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.66
Solubility : 3.56 mg/ml ; 0.0221 mol/l
Class : Very soluble
Log S (Ali) : -1.6
Solubility : 4.07 mg/ml ; 0.0252 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.522 mg/ml ; 0.00324 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 223376-47-4 ]

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

Application In Synthesis of [ 223376-47-4 ]

* 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.

  • Downstream synthetic route of [ 223376-47-4 ]

[ 223376-47-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 394223-02-0 ]
  • [ 223376-47-4 ]
YieldReaction ConditionsOperation in experiment
With ammonium hydroxide; In methanol; at 80℃; To a solution of methyl 1 H-pyrrolo[2,3-b]pyridine-2-carboxylate (H-1 ) (880 mg, 5.0 mmol) in MeOH (2 mL) was added NH3.H20 (6 ml_). The reaction was heated at 80C overnight. After being cooled to room temparature, the mixture was concentrated in vacuo to afford the title compound (805 mg) as a yellow solid, which was used for the next step without further purification. MS (m/z): 162 (M-M )+.
With ammonium hydroxide; In methanol; at 80℃; 1H-Pyrrolo[2,3-b]pyridine-2-carboxamide (H-2) To a solution of <strong>[394223-02-0]methyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate</strong> (H-1) (880 mg, 5.0 mmol) in MeOH (2 mL) was added NH3.H2O (6 mL). The reaction was heated at 80 C. overnight. After being cooled to room temperature, the mixture was concentrated in vacuo to afford the title compound (805 mg) as a yellow solid, which was used for the next step without further purification. MS (m/z): 162 (M+1)+.
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