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[ CAS No. 184475-71-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 184475-71-6
Chemical Structure| 184475-71-6
Structure of 184475-71-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 184475-71-6 ]

CAS No. :184475-71-6 MDL No. :MFCD09908046
Formula : C15H11ClFN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JLVTVCRXFMLUIF-UHFFFAOYSA-N
M.W : 319.72 Pubchem ID :10471217
Synonyms :
Chemical Name :4-((3-Chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-ol

Calculated chemistry of [ 184475-71-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.07
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 82.56
TPSA : 67.27 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.78
Log Po/w (XLOGP3) : 3.76
Log Po/w (WLOGP) : 4.3
Log Po/w (MLOGP) : 2.85
Log Po/w (SILICOS-IT) : 3.22
Consensus Log Po/w : 3.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.53
Solubility : 0.00941 mg/ml ; 0.0000294 mol/l
Class : Moderately soluble
Log S (Ali) : -4.87
Solubility : 0.00436 mg/ml ; 0.0000136 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.32
Solubility : 0.000152 mg/ml ; 0.000000474 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.41

Safety of [ 184475-71-6 ]

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 [ 184475-71-6 ]

* 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 [ 184475-71-6 ]

[ 184475-71-6 ] Synthesis Path-Downstream   1~5

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  • [ 159877-36-8 ]
  • [ 1438082-56-4 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 7h; A mixture of N-(3-chloro-4-fluorophenyl)-6-(3- chloropropoxy)-7-methoxyquinazolin-4-amine (2.00 g), 2C03 (5.00 g) and te -butyl octahydro-l H-pyrrolo[3,4-b]pyridine-l -carboxylate (1.20 g) in 20 mL of DMF was stirred at 80 C for 7 h, then poured into 50 mL of ice-water and extracted with CH2C12 (50 mL*2). The combined organic phases were dried over anhydrous Na2S04 and filtered. The filtrate was concentrated in vacuo and the residue was chromatographed with a silica gel column (eluting agent: 20: 1 (v/v) DCM/MeOH) to give the title compound as a pale yellow solid (1.10 g, 45.00 %), HPLC: 92.00 %. The compound was characterized by the following spectroscopic data: MS (ESI, pos. ion) m/z: 586.2 (?+1);? NMR (400 MHz, CDC13) ?: 1.38 (s, 9H), 1.34-1.82 (m, 6H), 2.09- 2.43 (m, 7H), 3.29 (m, 2H), 3.68 (m, 1 H), 3.83 (s, 3H), 4.06 (m, 2H), 6.93 (s, 1H), 7.06 (s, 1 H), 7.30 (s, 1 H), 7.44 (d, J = 4.0 ??, ? ?), 7.87 (d, J = 4.0 Hz, 1 H), 8.54 (s, 1 H) ppm.
  • 3
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  • [ 159877-36-8 ]
  • [ 1438073-26-7 ]
  • 5
  • [ 367-21-5 ]
  • [ 179688-53-0 ]
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YieldReaction ConditionsOperation in experiment
Compound 40-1 (200.0 mg, 853.94 mmol) was dissolved in thionyl chloride (3 mL), and to the mixture wasadded N,N-dimethylformamide (6 mL 85.39 mmol). The reaction solution was heated to 80 C and stirred for 1 hour. Thereaction solution was concentrated under reduced pressure, and to the residue was added a solution of 3-chloro-4-fluoroaniline (130.0 mg, 893.09 mmol) in isopropanol (5 mL) at room temperature. The mixture was heated to 90 C andstirred for 3 hours. The reaction solution was concentrated under reduced pressure, and to the residue was added ethylacetate (15 mL) at room temperature. The suspension was stirred at room temperature for 1 hour and then filtered. Thefilter cake was dried in vacuo to afford compound 40-2. LC-MS: m/z = 320.1 [M+H]+.
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