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[ CAS No. 956101-10-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 956101-10-3
Chemical Structure| 956101-10-3
Chemical Structure| 956101-10-3
Structure of 956101-10-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 956101-10-3 ]

CAS No. :956101-10-3 MDL No. :MFCD11518968
Formula : C8H4ClFN2 Boiling Point : -
Linear Structure Formula :- InChI Key :FRAVNDLHGCORAY-UHFFFAOYSA-N
M.W : 182.58 Pubchem ID :21073978
Synonyms :

Calculated chemistry of [ 956101-10-3 ]      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 : 0.0
Molar Refractivity : 44.51
TPSA : 25.78 Ų

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) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.33
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.06
Solubility : 0.16 mg/ml ; 0.000878 mol/l
Class : Soluble
Log S (Ali) : -2.51
Solubility : 0.564 mg/ml ; 0.00309 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.22
Solubility : 0.0109 mg/ml ; 0.0000598 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 956101-10-3 ]

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

Application In Synthesis of [ 956101-10-3 ]

* 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 [ 956101-10-3 ]

[ 956101-10-3 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 956101-10-3 ]
  • [ 27489-62-9 ]
  • trans-4-[(7-fluoroquinazolin-2-yl)amino]cyclohexanol [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 80℃; for 18h; 143 To a solution of 2-chloro, 7-fluoroquinazoline (150 mg, 0.82 mmol) in MeCN (5 mL) was added trans- aminocyclyhexanol (188 mg, 1.65 mmol) followed by DBU (244 uL, 1.65 mmol) and the mixture heated to 8O0C for 18 hours. The reaction was cooled to ambient temperature, the volatiles removed in vacuo, and the residue taken into minimum DCM. Purified by Biotage flash chromatography, eluting with 1 - 7% MeOH/DCM to afford the title compound as a white solid, 130 mg, 61 %. 1H NMR (400 MHz1 DMSO-D6) δ ppm 9.04 (1 H, s) 7.75 - 7.94 (1 H, m) 7.40 (1 H1 d, J=6.82 Hz) 7.15 (1 H, d, J=6.82 Hz) 6.95 - 7.10 (1 H, m) 4.55 (1 H, d, J=4.29 Hz) 3.79 (1 H, s) 3.39 (1 H, dd, J=9.22, 4.93 Hz) 1.68 - 2.01 (4 H, m) 1.17 - 1.46 (4 H, m).
  • 2
  • [ 956101-10-3 ]
  • [ 1421348-70-0 ]
  • C27H33FN4O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide Example 4: (+/-)-3-{4-[1 -(7-fluoro-quinazolin-2-ylamino)-3-methyl-butyl]-benzoylamino}- propionic acid Step A: Intermediate 12 was dissolved to form a 0.1 M solution in DMSO. 2- Chloro-7-fluoro-quinazoline (100 μηηοΙ, 1 .0 eq.) was added to an 8 mL vial followed by 1mL (100 μΓΤΐοΙ, 1.0 eq.) of the intermediate 12 DMSO solution. Diisopropylethylamine (35 μΐ, 200 μηηοΙ, 2.0 eq.) was added and the vial was capped and shaken at 80 °C for 16 h. The solvent was removed by lyophilization and the residue was used in the next step.
  • 3
  • [ 956101-10-3 ]
  • [ 1452560-94-9 ]
  • [ 1452555-34-8 ]
YieldReaction ConditionsOperation in experiment
27% With N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 100℃; Inert atmosphere; Sealed tube; 231 5-BROMO-3-CYCLOPROPYL-1-(TRANS-3-((7-FLUOROQUINAZOLIN-2-YL)AMINO)CYCLOBUTYL)-1H-IMIDAZO[4,5-B]PYRAZIN-2(3H)-ONE A glass microwave reaction vessel was charged with 1-(trans-3-aminocyclobutyl)-5-bromo-3-cyclopropyl-1H-imidazo[4,5-b]pyrazin-2(3H)-one hydrochloride (Intermediate 82, 0.143 g, 0.397 mmol) and 2-chloro-7-fluoroquinazoline (0.118 g, 0.646 mmol). DMSO (2 mL) was added followed by N,N-diisopropylethylamine (0.300 mL, 1.725 mmol) and the reaction mixture was sealed under argon and heated at 100° C. overnight. The reaction was cooled room temperature and diluted with water. The precipitate was filtered to give an off-white solid. The material was dissolved in 4M HCl in dioxane and purified by reverse-phase HPLC (Gilson; Gemini-NX 10 m C18 110A AXIA, 100*50 mm column) eluting with 0.1% TFA-H2O:0.1% TFA CH3CN (9:1→1:9). The fractions containing the desired product were combined and concentrated in vacuo. The residue was dissolved in MeOH and loaded onto an Si-Carbonate (Silicycle) cartridge eluting with DCM/MeOH to give 50 mg (27%) of a white crystalline solid. ESI MS 469.9, 471.8 [M+1]. 1H NMR (300 MHz, DMSO-d6) δ ppm 9.13 (s, 1H), 8.16 (s, 1H), 8.13 (d, J=6.43 Hz, 1H), 7.90 (dd, J=8.92, 6.58 Hz, 1H), 7.19 (d, J=10.67 Hz, 1H), 7.12 (td, J=8.88, 2.56 Hz, 1H), 5.16 (quin, J=8.40 Hz, 1H), 4.56-4.82 (m, 1H), 3.22 (dt, J=13.26, 8.20 Hz, 2H), 2.87-3.02 (m, 1H), 2.40-2.50 (d, J=3.51 Hz, 2H), 0.92-1.14 (m, 4H)
  • 4
  • [ 76088-98-7 ]
  • [ 956101-10-3 ]
  • 5
  • [ 446-32-2 ]
  • [ 956101-10-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: acetic acid / water / 6 h / 25 °C / Green chemistry; Large scale 2: sodium hydroxide / water / 4 h / Green chemistry; Large scale 3: hydrogenchloride / water / pH < 1 / Green chemistry; Large scale 4: trichlorophosphate; N,N-diethylaniline 5: zinc; ammonium hydroxide / dichloromethane
  • 6
  • [ 174566-15-5 ]
  • [ 956101-10-3 ]
  • 7
  • 4-fluoro-2-ureidobenzoic acid [ No CAS ]
  • [ 956101-10-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: sodium hydroxide / water / 4 h / Green chemistry; Large scale 2: hydrogenchloride / water / pH < 1 / Green chemistry; Large scale 3: trichlorophosphate; N,N-diethylaniline 4: zinc; ammonium hydroxide / dichloromethane
  • 8
  • C8H4FN2O2(1-)*Na(1+) [ No CAS ]
  • [ 956101-10-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: hydrogenchloride / water / pH < 1 / Green chemistry; Large scale 2: trichlorophosphate; N,N-diethylaniline 3: zinc; ammonium hydroxide / dichloromethane
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