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[ CAS No. 891785-28-7 ] {[proInfo.proName]}

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Chemical Structure| 891785-28-7
Chemical Structure| 891785-28-7
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Quality Control of [ 891785-28-7 ]

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Product Details of [ 891785-28-7 ]

CAS No. :891785-28-7 MDL No. :MFCD11101002
Formula : C9H7BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :PQKLBIXLXFRNKT-UHFFFAOYSA-N
M.W : 223.07 Pubchem ID :45789831
Synonyms :

Calculated chemistry of [ 891785-28-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.85
TPSA : 38.91 ?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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.45
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 2.04
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 2.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.38
Solubility : 0.0923 mg/ml ; 0.000414 mol/l
Class : Soluble
Log S (Ali) : -2.91
Solubility : 0.274 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.2
Solubility : 0.014 mg/ml ; 0.000063 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 891785-28-7 ]

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

Application In Synthesis of [ 891785-28-7 ]

* 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 [ 891785-28-7 ]

[ 891785-28-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 891785-28-7 ]
  • [ 614731-04-3 ]
  • tert-butyl 4-[(6-bromo-3-isoquinolyl)carbamoyl]-4-fluoro-piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
69.7% Step 1 To a mixture of <strong>[614731-04-3]1-tert-butoxycarbonyl-4-fluoro-piperidine-4-carboxylic acid</strong> (XXXVIII) (1.07 mL, 13.99 mmol), HATU (7.09 g, 18.65 mmol) and DIPEA (4.87 mL, 27.97 mmol) in DMF (40 mL) was stirred for 10 min. Then, 6-bromoisoquinolin-3-amine (XII) (2.08 g, 9.32 mmol) and DMAP (0.23 g, 1.86 mmol) was added then the mixture was heated to 80 C. overnight. The reaction mixture was concentrated, the residue partitioned between EtOAc/sat.NaHCO3, organic layer separated, washed with water and brine. The organics were then separated and dried (MgSO4) before concentration to dryness. The crude was then purified by flash column chromatography (0?40% EtOAc/hexanes). The desired fractions were concentrated to dryness en vacuo and recrystallized with hexanes to obtain tert-butyl 4-[(6-bromo-3-isoquinolyl)carbamoyl]-4-fluoro-piperidine-1-carboxylate (XXXIX) (2.94 g, 6.50 mmol, 69.7% yield) as a white solid. ESIMS found for C20H23BrFN3O3 m/z 452.1 (79BrM+1).
  • 2
  • [ 891785-28-7 ]
  • [ 68947-43-3 ]
  • N-(6-bromoisoquinolin-3-yl)-1-methylpiperidine-4-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
68.3% A mixture of <strong>[68947-43-3]1-methylpiperidine-4-carboxylic acid</strong> (LVIII) (1.07 mL, 16.14 mmol), HATU (7.67 g, 20.17 mmol) and DIPEA (8.2 mL, 47.07 mmol) in MeCN (50 mL) was stirred for 10 min. 6-bromoisoquinolin-3-amine (XV) (3.0 g, 13.45 mmol) and DMAP (0.33 g, 2.69 mmol) was then added and the mixture was heated to 80 C. overnight. The solvent was evaporated and the residue purified via column chromatography (80 g of silica gel) (CHCl3?3% MeOH/7 N NH3 in CHCl3) to afford N-(6-bromoisoquinolin-3-yl)-1-methylpiperidine-4-carboxamide (LIX) as a beige solid (3.2 g, 9.19 mmol, 68.3% yield). ESIMS found for C16H18BrN3O m/z 347.90 (M+H).
  • 3
  • [ 891785-28-7 ]
  • [ 54044-79-0 ]
  • [ 73183-34-3 ]
  • 6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
96.3% To a mixture of 6-bromoisoquinolin-3-amine (XV) (4.52 g, 20.27 mmol), 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(1,3,2-dioxaborolane) (LIV) (5.62 g, 22.12 mmol), KOAc (5.43 g, 55.29 mmol), and Pd(dppf)Cl2 (3.0 g, 3.69 mmol) in dioxane (10 mL) was purged with nitrogen and then heated at 90 C. for 2 h. The reaction was cooled to room temperature before adding the <strong>[54044-79-0]2-bromo-5-methyl-1,3,4-thiadiazole</strong> (LV) (3.30 g, 18.43 mmol), K2CO3 (7.64 g, 55.29 mmol) and Pd(dppf)Cl2 (3.0 g, 3.69 mmol). The mixture was heated at 90 C. for another 4 h. The solvent was removed under high vacuum and the residue was purified by column chromatography (0?100% EtOAc/hexanes) to produce 6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine (LVI) as a yellow solid (4.30 g, 17.75 mmol, 96.3% yield). ESIMS found for C12H10N4S m/z 243.0 (M+1).
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