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[ CAS No. 115932-00-8 ] {[proInfo.proName]}

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Chemical Structure| 115932-00-8
Chemical Structure| 115932-00-8
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Product Details of [ 115932-00-8 ]

CAS No. :115932-00-8 MDL No. :MFCD00847745
Formula : C9H9N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JEMAMNBFHPIPCR-UHFFFAOYSA-N
M.W : 191.19 Pubchem ID :7021267
Synonyms :

Calculated chemistry of [ 115932-00-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
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 : 49.07
TPSA : 56.49 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) : -7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 0.55
Log Po/w (WLOGP) : 0.91
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 0.57
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.65
Solubility : 4.28 mg/ml ; 0.0224 mol/l
Class : Very soluble
Log S (Ali) : -1.31
Solubility : 9.4 mg/ml ; 0.0492 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.2
Solubility : 1.21 mg/ml ; 0.00635 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 115932-00-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 115932-00-8 ]

* 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.

  • Upstream synthesis route of [ 115932-00-8 ]
  • Downstream synthetic route of [ 115932-00-8 ]

[ 115932-00-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 115932-00-8 ]
  • [ 25940-35-6 ]
YieldReaction ConditionsOperation in experiment
97% With potassium hydroxide In ethanol; water at 50℃; for 2 h; To a solution of ethyl pyrazolo[l,5-a]pyrimidine-3-carboxylate (3.15 g, 16.4 mmol) in ethanol (50 mL) and water (40 mL) was added potassium hydroxide aqueous solution (2 M, 40 mL). The reaction mixture was stirred at 50 °C for 2 h and cooled down to room temperature and then concentrated in vacuo. The resulting mixture was adjusted to pH = 2 with 1M hydrochloric acid aqueous solution, and white solid was appeared, then filtered to afford the product as a white solid (2.6 g, 97percent).LC-MS (ESI, neg. ion) m/z: 162.1 [M-H] . H NMR (600 MHz, DMSO-Λ): δ (ppm) 9.26 (dd, J= 7.0, 1.7 Hz, 1H), 8.80 (dd, J = 4.1, 1.7 Hz, 1H), 8.58 (s, 1H), 7.26 (dd, J= 7.0, 4.1 Hz, 1H).
97% With potassium hydroxide In ethanol; water at 50℃; for 2 h; To a solution of pyrazolo [1,5-a] pyrimidine-3-carboxylic acid ethyl ester (3.15 g, 16.4 mmol)In ethanol (50 mL) and water (40 mL)Aqueous potassium hydroxide (2M, 40 mL) was added,The resulting reaction was stirred at 50 ° C for 2 hours,Cool to room temperature and concentrate under reduced pressure. A 1 M aqueous solution of dilute hydrochloric acid was added to the resulting reaction mixture to adjust to pH = 2. A white solid appeared and was filtered. The filter cake was collected to give the title compound as a white solid (2.6 g, 97percent).
Reference: [1] Patent: WO2015/73267, 2015, A1, . Location in patent: Paragraph 390
[2] Patent: CN104650092, 2017, B, . Location in patent: Paragraph 0770-0771; 0776-0777
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