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[ CAS No. 21419-48-7 ] {[proInfo.proName]}

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Chemical Structure| 21419-48-7
Chemical Structure| 21419-48-7
Structure of 21419-48-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 21419-48-7 ]

CAS No. :21419-48-7 MDL No. :MFCD02228849
Formula : C8H6BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :FHCKWLXHKAPOBN-UHFFFAOYSA-N
M.W : 224.06 Pubchem ID :728935
Synonyms :

Calculated chemistry of [ 21419-48-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.64
TPSA : 51.8 ?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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.81
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.183 mg/ml ; 0.000819 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.465 mg/ml ; 0.00207 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0332 mg/ml ; 0.000148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 21419-48-7 ]

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 [ 21419-48-7 ]

* 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.

  • Downstream synthetic route of [ 21419-48-7 ]

[ 21419-48-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 21419-48-7 ]
  • [ 452972-11-1 ]
  • 6-(2-chloropyridin-3-yl)quinazolin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
52.4% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; at 110℃; for 12h;Inert atmosphere; To a stirred solution of compound 9A (reference: US 2009/0163489 Al) (0.3 15 g, 1.24 mmol) and 2-chloro-3-(4,4,5 ,5 -tetramethyl- 1,3 ,2-dioxaborolan-2-yl)pyridine (Reference WO 2015157093 Al/WO 2015044172 Al/WO 2014055955 Al) (0.445, 1.86 mmol) in 1,4- dioxane (9 mL) and water (3 mL) was added Na2CO3 (0.3 94 g, 3.72 mmol). The reaction mixture was degassed for 3 mm. and then to it was added Pd(PPh3)4 (0. 143g, 0.124 mmol), and the resultant mixture was heated at 100 C for 12 h. The reaction mixture was then filtered through a Celite pad, the filter cake washed with ethyl acetate and the combined filtrate evaporated under reduced pressure to give the cmde compound. It was purified via silica gel chromatography (24 g Redisep column, eluted with 60 % ethyl acetate in petroleum ether) to furnish N-(6-(2-chloropyridin-3-yl)imidazo[ 1 ,2-ajpyridin-2-yl)acetamide 9B (211 mg, 0.736 mmol, 59.4 % yield) as a light yellow solid. LCM5: m/z = 385.0 [M+Hf?; ret. time 1.49 mm; condition C. Compound 19B was synthesized by reacting 19A (reference: Angew. Chem. mt. Ed. 2014, 53, 305-309) and 2-chloro-3-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)pyridine employing the experimental procedure described for compound 9B as shown in Scheme 16. The crude residue was purified by silica gel chromatography (40 g RediSep column, eluting with a gradient of 35% ethyl acetate in petroleum ether) to yield 6-(2-chloropyridin-3- yl)quinazolin-4-amine 18B (0.6g, 2.337 mmol, 52.4 % yield). LCMS: m/z = 257.2 [M+Hf?; ret. time 1.06 mm; condition E.
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