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[ CAS No. 10250-64-3 ] {[proInfo.proName]}

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Chemical Structure| 10250-64-3
Chemical Structure| 10250-64-3
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Product Details of [ 10250-64-3 ]

CAS No. :10250-64-3 MDL No. :MFCD08271939
Formula : C11H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RTBQZMPYPFQBHA-UHFFFAOYSA-N
M.W : 202.21 Pubchem ID :7537625
Synonyms :

Calculated chemistry of [ 10250-64-3 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.88
TPSA : 55.12 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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 1.33
Consensus Log Po/w : 1.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.5 mg/ml ; 0.00247 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.604 mg/ml ; 0.00299 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.41 mg/ml ; 0.00203 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 10250-64-3 ]

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 [ 10250-64-3 ]

* 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.

  • Upstream synthesis route of [ 10250-64-3 ]
  • Downstream synthetic route of [ 10250-64-3 ]

[ 10250-64-3 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 10250-63-2 ]
  • [ 10250-64-3 ]
YieldReaction ConditionsOperation in experiment
93.1% With sodium hydroxide In methanol at 20℃; for 2 h; To a solution of 1-2 (247.5 mg, 1.1 mmol) in MeOH (5 mL) was added sodium hydroxide solution (10 mL, 4 M). The reaction mixture was stirred at room temperature for 2 hours and concentrated under reduced pressure to remove MeOH. The aqueous phase was acidified with aqueous HCl (1 M) till pH=3 and the mixture was extracted with EtOAc, dried with anhydrous Na2SO4, filtered and concentrated to give the crude product. The crude product was purified by silica gel chromatography eluted to give product 1-3 (207.0 mg, 93.1percent). MS m/z [ESI]: 203.1 [M+1].
Reference: [1] Patent: US2018/271846, 2018, A1, . Location in patent: Paragraph 0176; 0180; 0181
[2] Patent: EP1216980, 2002, A1,
[3] Patent: WO2009/12482, 2009, A2, . Location in patent: Page/Page column 95
[4] Patent: WO2004/18428, 2004, A1, . Location in patent: Page 92
  • 2
  • [ 10250-62-1 ]
  • [ 10250-64-3 ]
YieldReaction ConditionsOperation in experiment
95%
Stage #1: With lithium hydroxide; water In ethanol at 50℃;
Stage #2: With hydrogenchloride In water
Methyl l-methyl-3-phenyl-lH-pyrazole-5-carboxylate (1.0Og, 6.23 iranol) was dissolved in EtOH (10 inL) and water (10 mL) then lithium hydroxide monohydrate (0.582 g, 13.87 mmol) was added. The mixture was stirred at 500C until complete by HPLC. The mixture was concentrated to a residue, water was added and the mixture was extracted with DCM. The aqueous layer was acidified using IN HCl and the resulting solid was filtered and dried under high vacuum to give l-methyl-3-phenyl-lH-pyrazole- 5-carboxylic acid (0.887 g, 95percent) as a white solid; m/z (APCI pos) 203 (100percent) (M+H) .
Reference: [1] Patent: WO2008/11131, 2008, A2, . Location in patent: Page/Page column 260
[2] Chemische Berichte, 1933, vol. 66, p. 1690,1692
[3] Patent: EP1176140, 2002, A1, . Location in patent: Page 49 - 50
  • 3
  • [ 98-80-6 ]
  • [ 10250-64-3 ]
YieldReaction ConditionsOperation in experiment
53% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In 1,4-dioxane; water at 100℃; for 1 h; Inert atmosphere Step 3: Synthesis of l-methyl-3-phenyl-lH-pyrazole-5-carboxylic acid 18.3 [00343] Lithio 3 -iodo-1 -methyl- lH-pyrazole-5-carboxyl ate (18.2, 67mg, 0.26 mmol), phenylboronic acid (32mg, 0.26 mmol), K2C03 (76mg, 0.55 mmol) and Pd(PPh3)4 (30mg, 0.026 mmol) were combined in dioxane (HPLC grade, 3 ml) and water (distilled, 3ml) at rt. The mixture was purged with nitrogen for 5 minutes and then heated to 100°C (pre-heated block) with stirring. After lh the reaction was cooled down and filtered over paper washing with dioxane. The crude was loaded on silica for purification by flash column chromatography (heptane/EtOAc 100/0 to 0/100 then EtOAc/MeOH 100/0 to 30/70) to afford 29mg (53percent) of 1- methyl-3 -phenyl- lH-pyrazole-5-carboxylic acid 18.3 as a yellow glassy solid.
Reference: [1] Patent: WO2016/40449, 2016, A1, . Location in patent: Paragraph 00342-00343
  • 4
  • [ 10250-63-2 ]
  • [ 10250-64-3 ]
Reference: [1] Patent: US6492401, 2002, B1,
  • 5
  • [ 98-86-2 ]
  • [ 10250-64-3 ]
Reference: [1] Patent: US2018/271846, 2018, A1,
[2] Patent: EP1176140, 2002, A1,
  • 6
  • [ 89088-56-2 ]
  • [ 10250-64-3 ]
Reference: [1] Patent: WO2016/40449, 2016, A1,
  • 7
  • [ 6296-54-4 ]
  • [ 10250-64-3 ]
Reference: [1] Patent: US2018/271846, 2018, A1,
  • 8
  • [ 20577-73-5 ]
  • [ 10250-64-3 ]
Reference: [1] Patent: EP1176140, 2002, A1,
  • 9
  • [ 56426-35-8 ]
  • [ 10250-64-3 ]
Reference: [1] Chemische Berichte, 1933, vol. 66, p. 1690,1692
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