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[ CAS No. 344327-11-3 ] {[proInfo.proName]}

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Chemical Structure| 344327-11-3
Chemical Structure| 344327-11-3
Structure of 344327-11-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 344327-11-3 ]

CAS No. :344327-11-3 MDL No. :MFCD08272235
Formula : C8H5N3 Boiling Point : -
Linear Structure Formula :- InChI Key :HAROKQXDLYCEQV-UHFFFAOYSA-N
M.W : 143.15 Pubchem ID :11715196
Synonyms :

Calculated chemistry of [ 344327-11-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
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 : 40.81
TPSA : 52.47 ?2

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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 1.03
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.98
Solubility : 1.49 mg/ml ; 0.0104 mol/l
Class : Very soluble
Log S (Ali) : -1.72
Solubility : 2.72 mg/ml ; 0.019 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.153 mg/ml ; 0.00107 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 344327-11-3 ]

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

Application In Synthesis of [ 344327-11-3 ]

* 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.

  • Downstream synthetic route of [ 344327-11-3 ]

[ 344327-11-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 557-21-1 ]
  • [ 319474-34-5 ]
  • [ 344327-11-3 ]
YieldReaction ConditionsOperation in experiment
74% tris-(dibenzylideneacetone)dipalladium(0); 1,1'-bis(diphenylphosphino)ferrocene; In water; N,N-dimethyl-formamide; at 90℃; for 20h; Part 3: [0197] 1H-Pyrrolo[2,3-b]pyridine-4-carbonitrile: To a solution of (4.7 g, 19.3 mmol) of 4-Iodo-1H-pyrrolo[2,3-b]pyridine in degassed DMF (25 mL) was added Pd2(dba)3 (10 mg), dppf (15 mg), degassed H2O (2 mL) and Zn(CN)2 (1.4 g, 11.6 mmol). The mixture was stirred at 90 C. under nitrogen for 20 hr, then cooled to 70 C. and 75 mL of a 4:1:4 mixture of saturated NH4Cl:NH4OH:H2O was added. The mixture was stirred at 5 C. for 20 min. and the resulting precipitate filtered off, washed with 75 mL 4:1:5 mixture of saturated NH4Cl:NH4OH:H2O, 500 mL H2O and 100 mL toluene, then dried in vacuo to give 2.06 g (74%) 1H-Pyrrolo[2,3-b]pyridine-4-carbonitrile. MS (ES+): 143 [MH+]. 1H NMR (DMSO-d6, 400 MHz): delta 6.65 (d, 1H, J=3.2), 7.56 (d, 1H, J=4.8 Hz), 7.84 (d, 1H, J=4.0 Hz), 8.40 (d, 1H, J=4.8 Hz).
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