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[ CAS No. 1262888-28-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1262888-28-7
Chemical Structure| 1262888-28-7
Structure of 1262888-28-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1262888-28-7 ]

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Product Details of [ 1262888-28-7 ]

CAS No. :1262888-28-7 MDL No. :MFCD16962292
Formula : C15H11F2N3 Boiling Point : -
Linear Structure Formula :- InChI Key :AWIVHRPYFSSVOG-UHFFFAOYSA-N
M.W : 271.26 Pubchem ID :51037431
Synonyms :
Chemical Name :6-fluoro-N-(4-fluorobenzyl)quinazolin-4-amine

Calculated chemistry of [ 1262888-28-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.07
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 73.25
TPSA : 37.81 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.78
Log Po/w (XLOGP3) : 3.55
Log Po/w (WLOGP) : 4.02
Log Po/w (MLOGP) : 3.6
Log Po/w (SILICOS-IT) : 3.83
Consensus Log Po/w : 3.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.15
Solubility : 0.0191 mg/ml ; 0.0000704 mol/l
Class : Moderately soluble
Log S (Ali) : -4.03
Solubility : 0.0254 mg/ml ; 0.0000935 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.86
Solubility : 0.0000374 mg/ml ; 0.000000138 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 1262888-28-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1262888-28-7 ]

* 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 [ 1262888-28-7 ]

[ 1262888-28-7 ] Synthesis Path-Downstream   1~5

  • 2
  • [ 446-08-2 ]
  • [ 1262888-28-7 ]
  • 3
  • [ 63069-49-8 ]
  • [ 1262888-28-7 ]
  • 4
  • [ 16499-61-9 ]
  • [ 140-75-0 ]
  • [ 1262888-28-7 ]
YieldReaction ConditionsOperation in experiment
62% With triethylamine; In N,N-dimethyl-formamide; for 4.0h;Reflux; General procedure: Compound 4 (1.84 g, 0.01 mol) was mixed with (1.06 g, 0.01 mol) of trimethylamine and (0.01 mol)of the appropriate aromatic amine in 5 mL of dimethylformamide (DMF). The mixture was refluxedfor 4 h, cooled, and poured on crushed ice. The crystals were collected and crystallized from ethylalcohol. The melting points for all synthesized compounds were above 300 C.
  • 5
  • [ 16499-56-2 ]
  • [ 1262888-28-7 ]
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