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[ CAS No. 100523-96-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 100523-96-4
Chemical Structure| 100523-96-4
Structure of 100523-96-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 100523-96-4 ]

CAS No. :100523-96-4 MDL No. :MFCD03085768
Formula : C5H3BrIN Boiling Point : No data available
Linear Structure Formula :- InChI Key :HPKRNLGLZYOVJS-UHFFFAOYSA-N
M.W : 283.89 Pubchem ID :1051520
Synonyms :

Calculated chemistry of [ 100523-96-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.65
TPSA : 12.89 ?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) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 2.53
Log Po/w (WLOGP) : 2.45
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 3.09
Consensus Log Po/w : 2.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.75
Solubility : 0.0506 mg/ml ; 0.000178 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 1.01 mg/ml ; 0.00357 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.82
Solubility : 0.0427 mg/ml ; 0.00015 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.17

Safety of [ 100523-96-4 ]

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

Application In Synthesis of [ 100523-96-4 ]

* 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 [ 100523-96-4 ]

[ 100523-96-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 100523-96-4 ]
  • [ 145901-11-7 ]
  • 1-(2-bromo-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
33 mg With potassium phosphate; copper(l) iodide; (1R,2R)-1,2-diaminocyclohexane; In 1,4-dioxane; at 110℃; for 24h; <strong>[145901-11-7]1H-pyrrolo[2,3-b]pyridin-6-amine</strong> (57 mg, 0.42 mmol), 2-bromo-4-iodopyridine (100 mg, 0.35 mmol), potassium phosphate (156 mg, 0.73 mmol) and trans Cyclohexanediamine (40 mg, 0.35 mmol) was added to aneggplant type flask, and 1,4-dioxane was added thereto, and the reaction solution was deoxidized. Copper iodide(7 mg, 0.036 mmol) was added and the reaction solution was deoxygenated. Heat to 110 C and stir for 24hours. After the reaction was completed, it was cooled to room temperature, water and ethyl acetate were added,and the mixture was filtered over Celite. The target compound was obtained in 33 mg.
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