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[ CAS No. 331647-05-3 ] {[proInfo.proName]}

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Chemical Structure| 331647-05-3
Chemical Structure| 331647-05-3
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Product Details of [ 331647-05-3 ]

CAS No. :331647-05-3 MDL No. :MFCD09954891
Formula : C8H3BrCl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :BHXJPWCPEFXWMH-UHFFFAOYSA-N
M.W : 277.93 Pubchem ID :13785874
Synonyms :

Calculated chemistry of [ 331647-05-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
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 : 57.26
TPSA : 25.78 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 4.15
Log Po/w (WLOGP) : 3.7
Log Po/w (MLOGP) : 2.87
Log Po/w (SILICOS-IT) : 3.86
Consensus Log Po/w : 3.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.75
Solubility : 0.00498 mg/ml ; 0.0000179 mol/l
Class : Moderately soluble
Log S (Ali) : -4.4
Solubility : 0.0111 mg/ml ; 0.0000399 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.41
Solubility : 0.00108 mg/ml ; 0.00000389 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 331647-05-3 ]

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

Application In Synthesis of [ 331647-05-3 ]

* 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 [ 331647-05-3 ]

[ 331647-05-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 331646-99-2 ]
  • [ 331647-05-3 ]
YieldReaction ConditionsOperation in experiment
60% With trichlorophosphate; In N,N-dimethyl-formamide; at 130.0℃; for 12.0h; To a mixture of 8-bromoquinazoline-2,4(lH,3H)-dione (12.1 g, 50 mmol, 1 eq.) in POCl3(130 mL) was added DMF (0.5 mL). The mixture was stirred at 130 C for 12 h, then cooled to r.t. and concentrated. The resulting residue was dissolved in EA (100 mL) and poured into ice-water with vigorous stirring. The organic phase was separated and washed with brine, dried over anhydrous Na2S04and concentrated. The resulting residue was purified via column chromatography (PE/EA==10: 1, v/v) to afford 8-bromo-2,4- dichloroquinazoline as a yellow solid (9.1 g, 60% yield).
60% With trichlorophosphate; In N,N-dimethyl-formamide; at 130.0℃; for 12.0h; [0287] To a mixture of <strong>[331646-99-2]8-bromoquinazoline-2,4(1H,3H)-dione</strong> (12.1 g, 50 mmol, 1 eq.) in POC13 (130 mL) was added DMF (0.5 mL). The mixture was stirred at 130 C for 12 h, then cooled to r.t. and concentrated. The resulting residue was dissolved in EA (100 mL) and poured into ice-water with vigorous stirring. The organic phase was separated and washed with brine, dried over anhydrous Na2 SO4 and concentrated. The resulting residue was purified via column chromatography (PE/EA==10:1, v/v) to afford 8-bromo-2,4- dichloroquinazoline as a yellow solid (9.1 g, 60% yield).
0.377 g With trichlorophosphate; at 100.0℃; Step B: Phosphorus(V) oxy chloride (4.8 mL, 51.86 mmol, 25.0 eq.) was slowly added to a flask containing 8-bromoquinazoline-2,4(lH,3H)-dione (0.500 g, 2.07 mmol, 1.0 eq.). The mixture was heated to 100 C and the progress of the reaction was monitored by TLC analysis (hexanes/EtOAc 2: 1 v/v). Upon complete consumption of the starting material, the reaction mixture was cooled to room temperature and transferred portionwise to an Erlenmeyer flask containing crushed ice with the aid of CH2CI2. The resulting mixture was stirred for 20 min and then extracted with CH2CI2. The organic phases were combined, washed with saturated aqueous NaHCCb (3x40 mL), brine, dried over Na2SC>4, and concentrated in vacuo. The crude solid was purified by silica gel chromatography to provide 8- bromo-2,4-dichloroquinazoline (0.377 g, 65% yield). XH NMR (400 MHz, CDC13) delta 8.29 (d, J= 7.6 Hz, 1H), 8.26 (d, J= 8.4 Hz, 1H), 7.60 (t, J= 8.1 Hz, 1H). MS (ESI) m/z = 275.00 (M+H)+. LCMS Ret time (UV 214/254): 1.511 min.
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