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[ CAS No. 1224944-77-7 ] {[proInfo.proName]}

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Chemical Structure| 1224944-77-7
Chemical Structure| 1224944-77-7
Structure of 1224944-77-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1224944-77-7 ]

CAS No. :1224944-77-7 MDL No. :MFCD12407819
Formula : C9H8ClN3O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :UOZKVCQDLXBWBG-UHFFFAOYSA-N
M.W : 225.63 Pubchem ID :58063474
Synonyms :

Calculated chemistry of [ 1224944-77-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.08
TPSA : 56.49 ?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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 1.22
Consensus Log Po/w : 1.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.826 mg/ml ; 0.00366 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 1.12 mg/ml ; 0.00496 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.82
Solubility : 0.343 mg/ml ; 0.00152 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 1224944-77-7 ]

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 [ 1224944-77-7 ]

* 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 [ 1224944-77-7 ]

[ 1224944-77-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1218935-59-1 ]
  • [ 1224944-77-7 ]
  • [ 1260845-57-5 ]
YieldReaction ConditionsOperation in experiment
98% With potassium fluoride; In dimethyl sulfoxide; at 180℃; for 2h; A mixture of ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate (1.30 g, 5.76 mmol), <strong>[1218935-59-1](R)-2-(2,5-difluorophenyl)pyrrolidine</strong> (Intermediate 5, 1.13 g, 6.6 mmol) and KF (1.67 g, 28.8 mmol) in DMSO (19 mL) was stirred at 180 C. for 2 hours. After being cooled to room temperature, the reaction mixture was partitioned between water and EtOAc. The separated organic layer was washed with water and brine, dried over Na2SO4, filtered and concentrated in vacuo. The residue was purified by column chromatography on SiO2 (Hex:EtOAc=1:1) to afford ethyl (R)-5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (2.11 g, 98%) as a yellow solid. MS: 372.90 [MH+]
79.7% With N-ethyl-N,N-diisopropylamine; In butan-1-ol; at 100℃; for 15h; Preparation C; (R)-5-(2-(2,5-difluorophenyl)pyrrolidin-l-yl)pyrazolori,5-alpyrimidine-3-carboxylic acid; Step A: Preparation of (R)-ethyl 5-(2-(2.5-difluorophenv0pyrrolidin-l- yl)pyrazolo[ 1 ,5-a"|pyrimidine-3-carboxylate.; A mixture of ethyl 5-chloropyrazolo[l,5- a]pyrimidine-3-carboxylate (Preparation B, 2.00 g, 8.86 mmol), (R)-2-(2,5- difluorophenyl)pyrrolidine (Preparation A, 1.62 g, 8.86 mmol), diisopropylethylamine (3.09 mL, 17.7 mmol) and butan-1-ol (2.95 ml, 8.86 mmol) was heated at 100 0C for 15 hours. The reaction mixture was cooled to ambient temperature and was diluted with EtOAc (30 mL) and water (10 mL). Undissolved solid was filtered and washed with Et2O to afford the title compound as a light orange solid (2.13 g). The organic layer was separated from the filtrate, washed with brine (10 mL) and dried over MgSO4. The solution was filtered and concentrated to provide additional solid that was purified by silica chromatography using gradient elution with 50-100% EtOAc/hexanes. This afforded the title compound (0.50 g) as a light yellow solid. The combined yield was 2.63 g, 79.7 %. MS (apci) m/z = 373.1 (M+H).
  • 2
  • [ 1224944-77-7 ]
  • [ 62908-85-4 ]
  • 3
  • [ 280-13-7 ]
  • [ 1224944-77-7 ]
  • ethyl 5-[8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 60℃; for 1h;Inert atmosphere; To a solution of ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate (1.80 g, 7.98 mmol, CAS 1224944-77-7), (1S,5R)-8-oxa-3-azabicyclo[3.2.1]octane (1.79 g, 12.0 mmol, CAS 280-13-7) in ACN (30 mL) was added DIPEA (4.12 g, 31.9 mmol). The mixture was stirred at 60 C for 1 hr. On completion, the reaction mixture was concentrated in vacuo to give a residue. The residue was purified by reverse phase flash (0.1% FA condition) to give the title compound (2.20 g, 91% yield) as a yellow solid.1H NMR (400 MHz, DMSO-d6) d 8.74 (d, J = 8.0 Hz, 1H), 8.22 (s, 1H), 6.78 (d, J = 8.0 Hz, 1H), 4.47 (d, J = 2.4 Hz, 2H), 4.20 (q, J = 7.2 Hz, 2H), 3.30 (s, 2H), 3.17 (d, J = 12.4 Hz, 2H), 1.92 - 1.80 (m, 2H), 1.75 - 1.63 (m, 2H), 1.29 (t, J = 7.2 Hz, 3H).
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