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[ CAS No. 89891-65-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 89891-65-6
Chemical Structure| 89891-65-6
Structure of 89891-65-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 89891-65-6 ]

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Product Details of [ 89891-65-6 ]

CAS No. :89891-65-6 MDL No. :MFCD02955309
Formula : C8H4BrClN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :AZUMKBQKUXTHCM-UHFFFAOYSA-N
M.W : 243.49 Pubchem ID :4913253
Synonyms :

Calculated chemistry of [ 89891-65-6 ]      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 : 0.0
Molar Refractivity : 52.25
TPSA : 25.78 ?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) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.81
Solubility : 0.0381 mg/ml ; 0.000156 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.184 mg/ml ; 0.000754 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.8
Solubility : 0.00384 mg/ml ; 0.0000158 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 89891-65-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 89891-65-6 ]

* 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 [ 89891-65-6 ]

[ 89891-65-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 89891-65-6 ]
  • [ 212327-11-2 ]
YieldReaction ConditionsOperation in experiment
54.2% With ammonia; In 1,4-dioxane; at 70.0℃; for 5.0h; a) 7-bromoquinoxaline-2-amine 7-bromo-2-chloroquinoxaline (1.0 g, 4.13 mmol) and ammonia (7 mL) were added to 1,4-dioxane (7 mL). After reaction under agitation at 70 C for 5 h, the reaction mixture was cooled to rt. Water (10 mL) was added, and EA (30 mL*2) was used for extraction. The organic phases were combined, washed with a saturated saline solution (50 mL), dried with anhydrous sodium sulfate, filtered, and concentrated at reduced pressure to obtain a crude compound. Isolation and purification by column chromatography (silica gel, PE: EA = 3:1 as an eluant) were performed to obtain the targeted compound (500 mg, 54.2% yield, yellow solid). LC-MS (ESI): m/z (M+1) 223.99.
With ammonium hydroxide; In 1,4-dioxane; at 110.0℃;Sealed tube; A solution of intermediate 431 ( 1 00 mg, 0.41 mmol) in dioxane (4 niL) and Nu.Eta2Omicron(10 mL, 25%) was stirred in a sealed tube at 1 10C overnight. The mixture was concentrated to give the crude intermediate 432 (108 mg) as a yellow solid.
  • 2
  • [ 89891-65-6 ]
  • [ 1346242-81-6 ]
  • 3
  • [ 89891-65-6 ]
  • [ 885693-20-9 ]
  • tert-butyl 3-(7-bromoquinoxalin-2-yl)-5,6-dihydropyridine-1(2H)-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
14% With potassium phosphate; chloro(2-dicyclohexylphosphino-2?,4?,6?-triisopropyl-1,1?-biphenyl)[2-(2?-amino-1,1?-biphenyl?)]palladium(II); In tetrahydrofuran; water; at 20℃; for 16h;Inert atmosphere; Sealed tube; XPhos second generation precatalyst (40.5 mg, 0.051 mmol) was added to a thick- walled, screw top tube containing an argon-degassed solution of 7-bromo-2- chloroquinoxaline (250 mg, 1.027 mmol), tert-butyl 3-(4,4,5,5-tetramethyl-l,3,2- dioxaborolan-2-yl)-5,6-dihydropyridine-l(2H)-carboxylate (317 mg, 1.027 mmol) and potassium phosphate (545 mg, 2.57 mmol) in THF (5 mL) and water (1 mL). The tube was sealed, and the mixture was stirred at rt for 16 h before it was diluted with ethyl acetate and water. The aqueous layer was separated and the organic layer was extracted twice more with ethyl acetate. The combined organic extract was washed with brine, dried over MgS04, filtered and concentrated to give a light caramel-colored residue. The residue was taken up in a small amount of dichloromethane and charged to a RediSepRf normal phase silica gel Teledyne ISCO 40 g disposable column which was first eluted with hexanes for 120 mL, followed by 0 - 50percent B for 1400 mL where solvent B = ethyl acetate and solvent A = hexanes. After concentration of the eluant, there was isolated the desired product, tert-butyl 3-(7-bromoquinoxalin-2-yl)-5,6-dihydropyridine-l(2H)- carboxylate (56.0 mg, 14percent yield) as a light yellow solid. LCMS: tR (retention time) = 1.51 min; LCMS (ESI) m/z calcd for C18H21BrN302: 390.08, found: 389.95 and 391.95 [M+H]+. LCMS conditions: Injection Vol = 3 uL; Gradient = 2 - 98percent B; Gradient Time = 1.5 min; Flow Rate = 0.8 ml/min; Wavelength = 220 nm; Mobile Phase A = 0: 100 acetonitrile: water with 0.05percent trifiuoroacetic acid; Mobile Phase B = 100:0 acetonitrile:water with 0.05percent trifiuoroacetic acid; Column = Waters Aquity BEH CI 8, 2.1 x 50 mm, 1.7 U (= muiotaeta); Oven Temp = 40 °C. NMR (500MHz, CDCh) delta 9.10 (s, 1H), 8.25 (br. s., 1H), 7.94 (d, J=8.8 Hz, 1H), 7.80 (dd, J=8.8, 2.0 Hz, 1H), 7.04 (br. s., 1H), 4.59 (br. s., 2H), 3.66 (t, J=5.7 Hz, 2H), 2.50 (br. s., 2H), 1.55 (s, 9H).
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