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[ CAS No. 882672-05-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 882672-05-1
Chemical Structure| 882672-05-1
Structure of 882672-05-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 882672-05-1 ]

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Product Details of [ 882672-05-1 ]

CAS No. :882672-05-1 MDL No. :MFCD09261000
Formula : C8H4BrClN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NYQBZJFZEZEXFP-UHFFFAOYSA-N
M.W : 243.49 Pubchem ID :17913559
Synonyms :

Calculated chemistry of [ 882672-05-1 ]      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) : 2.32
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.77

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 : 1.47

Safety of [ 882672-05-1 ]

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 [ 882672-05-1 ]

* 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 [ 882672-05-1 ]

[ 882672-05-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 882672-05-1 ]
  • [ 1538604-68-0 ]
  • 2
  • [ 882672-05-1 ]
  • [ 882679-40-5 ]
  • methyl 3-(2-chloroquinazolin-6-yl)-4-methylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
510 mg With tetrakis(triphenylphosphine) palladium(0); sodium hydrogencarbonate; In 1,2-dimethoxyethane; at 90℃; for 1h;Inert atmosphere; (i) Methyl 3-(2-chloroguinazolin-6-yl)-4-methylbenzoateA mixture of 6-bromo-2-chloroquinazoline (780 mg, 3.20 mmol) and methyl 4-methyl-3- (4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)benzoate (1000 mg, 3.62 mmol) in 1,2- dimethoxyethane (3 mL) and 1 M NaHCO3 solution (10 mL, 10.00 mmol) was purged with nitrogen for 5 minutes. The mixture was heated to 90C before adding Pd(Ph3P)4 (200 mg, 0.173 mmol) and stirring for 1 h. The mixture was diluted with water (150 mL) and extracted with diethyl ether (3 x 150 mL). The combined organic phases were washed with water (150 mL), 20 % brine (150 mL) and saturated brine (150 mL). The organic phase was dried (MgSO4) and concentrated to give a yellow oil which was purified by chromatography on the Companion (80 g column, 0-30% EtOAc/isohexane) to afford the sub-title compound (510 mg) as a cream solid.LCMS mlz 313 (M+H) (ES)
  • 3
  • [ 882672-05-1 ]
  • [ 35216-39-8 ]
  • [ 1008506-02-2 ]
YieldReaction ConditionsOperation in experiment
97% In isopropyl alcohol; at 100℃; for 2h;Inert atmosphere; To a mixture of 6-bromo-2-chloroquinazoline (18) (100 mg, 0.41 mmol) and (15c) (85 mg, 0.49 mmol), propan-2-ol (2 mL) was added and the reaction mixture was heated at 100 C for 2 h. After completion, the reaction mixture was cooled to rt, concentrated and purified by column chromatography using silica gel (2% MeOH/DCM) to afford 19c (150 mg, 97%) as light yellow solid. lH NMR (600 MHz, DMSO-d<5) delta (ppm) 10.46 (s, 1H), 9.37 (s, 1H), 8.71 (s, 1H), 8.25-8.22 (m, 2H), 7.97 (d, / = 8.1 Hz, 1H), 7.65- 7.60 (m, 2H), 7.55-7.54 (m, 1H), 3.23 (s, 3H).
  • 4
  • [ 882672-05-1 ]
  • [ 35216-39-8 ]
  • N-(3-(methylsulfonyl)phenyl)-6-(pyridin-2-yl)quinazolin-2-amine [ No CAS ]
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