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[ CAS No. 16499-57-3 ] {[proInfo.proName]}

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Chemical Structure| 16499-57-3
Chemical Structure| 16499-57-3
Structure of 16499-57-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 16499-57-3 ]

CAS No. :16499-57-3 MDL No. :MFCD07689443
Formula : C8H5FN2O Boiling Point : -
Linear Structure Formula :- InChI Key :KCORZHJVTZIZFD-UHFFFAOYSA-N
M.W : 164.14 Pubchem ID :135398496
Synonyms :

Calculated chemistry of [ 16499-57-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.32
TPSA : 45.75 ?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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 0.87
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 1.53

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.56 mg/ml ; 0.0095 mol/l
Class : Soluble
Log S (Ali) : -1.41
Solubility : 6.32 mg/ml ; 0.0385 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.0513 mg/ml ; 0.000313 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 16499-57-3 ]

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 [ 16499-57-3 ]

* 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 [ 16499-57-3 ]

[ 16499-57-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 16499-57-3 ]
  • [ 16499-62-0 ]
YieldReaction ConditionsOperation in experiment
~ 100% With thionyl chloride;Heating / reflux; 7-Fluoro-3H-quinazolin-4-one (8.2 g, 50 mmol) is heated at reflux in thionyl chloride (80 mL). Concentration affords the expected 4-Chloro-7-fluoro-quinazoline (9.1 g, quant).
With thionyl chloride; N,N-dimethyl-formamide; for 8h;Reflux; General procedure: A mixture of 4-quinazolone analogues 2a-2j (8.0 mmol) in SOCI2 (27.4 mL) containing DMF (2 drops) was refluxed for 8 h. SOCI2 was removed under reduced pressure and the residue was dissolved in DCM. The solution was washed with saturated NaHCO3 solution and brine, respectively, dried over anhydrous Na2S04 and then concentrated under reduced pressure to yield the compounds 3a-3j (65.1-88.9percent yield) as white or off-white solid.
  • 2
  • [ 16499-57-3 ]
  • [ 722544-51-6 ]
  • 3
  • [ 16499-57-3 ]
  • [ 55496-69-0 ]
  • 4
  • [ 16499-57-3 ]
  • [ 16499-62-0 ]
YieldReaction ConditionsOperation in experiment
86% With thionyl chloride; In N,N-dimethyl-formamide; toluene; for 10h;Reflux; To a suspension of 7-fluoroquinazolin-4-ol compound A (6.32 g, 38.5 mmol) in dry PhMe (30 mL), SOCk (22 mL, 7.7 eq.) and DMF (2.6 mL) were added. The resulting mixture was refluxed for 10 h. The mixture was then cooled to room temperature, quenched with water (200 mL), and extracted with ethyl acetate (EtOAc; 170 mL). The combined organic extracts were washed with water (300 mL) and brine (30 mL), dried over sodium sulfate (Na2S04), and concentrated to afford compound B (6.08 g, 86%) as a yellow solid. LCMS (ESI) m/z calculated for C8H4CIFN2: 182, 184; found: 183, 185 [M+H]+.1H-NMR (400 MHz, CDCl3) d 9.04 (s, 1H), 8.33 (dd, J = 9.2 Hz,4JF,H= 6.0 Hz, 1H), 7.71 (dd,3JF,H= 9.2 Hz, J= 2.4 Hz, 1H), 7.52 (ddd, J = 9.2, 2.4 Hz,3JF,H= 8.4 Hz, 1H).
With thionyl chloride; N,N-dimethyl-formamide; for 5h;Reflux; To the crude product SP-0011321-021 (0.82 g, 5 mmol) was added thionyl dichloride (12.0 g, 0.1 mol) and catalytic amount of anhydrous DMF (0.5 mL). The reaction mixture was heated to reflux for 5 h. After the reaction was completed, the mixture was cooled down and excess thionyl dichloride was removed by rotary evaporation. The resulting crude product SP-0011321-023 (950 mg) was used in the next step of reaction without further purification.
  • 5
  • [ 16499-57-3 ]
  • [ 16499-62-0 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride; In N,N-dimethyl-formamide; at 0℃;Reflux; A General/Typical Procedure includes: A solution of 18.2 g of CAS: 446-32-2 (100 mmol) in 76.5 g (64 ml) of formamide (1.7 mol) was heated under reflux for 4 hrs at 120- 125C. Solvent was removed under reduced pressure and the crude solid was recrystallized from ethyl alcohol to give 12.7 g of compound CAS: 16499-57-3 (yield, 87 %). To 7.3 g of compound CAS: 16499-57-3 (50 mmol) was added dropwise 230 ml of thionyl chloride (2 mol) at 0C. with stirring. To the mixture was added 2-3 drops of N,N-dimethylformamide and the reaction heated under reflux for 3-4 hrs. Thionyl chloride was removed under reduced pressure and the resulting residue was washed with sodium carbonate. The product was extracted with ethyl acetate and the organic layer was dried over Mg504, filtered and concentrated under reduced pressure. The crude product was purified by 5i02 column chromatography to give 4-chloro-7-fluoroquinazoline (CAS: 16499-62-0).
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