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[ CAS No. 176969-34-9 ] {[proInfo.proName]}

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Chemical Structure| 176969-34-9
Chemical Structure| 176969-34-9
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Product Details of [ 176969-34-9 ]

CAS No. :176969-34-9 MDL No. :MFCD11865267
Formula : C6H6F2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RLOHOBNEYHBZID-UHFFFAOYSA-N
M.W : 176.12 Pubchem ID :18983008
Synonyms :

Calculated chemistry of [ 176969-34-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.52
TPSA : 55.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
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) : 0.99
Log Po/w (XLOGP3) : 0.41
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 0.63
Consensus Log Po/w : 0.84

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.37
Solubility : 7.57 mg/ml ; 0.043 mol/l
Class : Very soluble
Log S (Ali) : -1.13
Solubility : 12.9 mg/ml ; 0.0734 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.78
Solubility : 29.6 mg/ml ; 0.168 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 176969-34-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 176969-34-9 ]

* 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 [ 176969-34-9 ]
  • Downstream synthetic route of [ 176969-34-9 ]

[ 176969-34-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 53927-12-1 ]
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  • [ 60-34-4 ]
  • [ 176969-34-9 ]
  • [ 1204298-65-6 ]
Reference: [1] Patent: US2010/184994, 2010, A1, . Location in patent: Page/Page column 9
  • 2
  • [ 851725-87-6 ]
  • [ 176969-34-9 ]
  • [ 1204298-65-6 ]
YieldReaction ConditionsOperation in experiment
117.6 g at 130 - 155℃; 200 g of ethyl 3-dichloromethyl-1H-methylpyrazole-4-carboxylate prepared according to Example 13 (GC purity: 92.8percent, 0.783 mol) and 69.50 gof1,3-dimethyl-2-imidazolidinone hexadecylHydrofluoric acid salts(0.160 mol) was put into a high-pressure reaction vessel, and the temperature was gradually raised to 130 ° C to 155 ° C.When the system temperature reaches 130 ~ 155 , to maintain the temperature,And kept at 130 ° C to 155 ° C for 7 to 12 hours.After the end of the reaction, the venting pressure, nitrogen purge, the exhaust gas is absorbed by the lye. Cooling to 60 ~ 80 , adding350 g of xylene and 60 g of water to dilute the reaction solution, slowly dropping 125.00 g of sodium hydroxide at a mass concentration of 30percentAqueous solution (the mass concentration refers to the mass of sodium hydroxide as a percentage of the total mass of the aqueous sodium hydroxide solution)After stirring at 70 ° C for 1 hour, the mixture was separated and the aqueous phase was acidified with a mass concentration of 36percent concentrated hydrochloric acid (said mass concentrationRefers to the mass of hydrogen chloride as a percentage of the total mass of concentrated hydrochloric acid) to pH = 1.0. Cooling to 10 ~ 25 , filtration, reallyDried to give 117.60 g of 3-difluoromethyl-1H-methylpyrazole-4-carboxylic acid (yield: 84.5percent, HPLC purity: 99.1percent;Isomer 5-difluoromethyl-1H-methylpyrazole-4-carboxylic acid HPLC purity: 0.05percent).
Reference: [1] Patent: CN106467492, 2017, A, . Location in patent: Paragraph 0224; 0225; 0226; 0227; 0228; 0229; 0230-0235
  • 3
  • [ 141573-95-7 ]
  • [ 176969-34-9 ]
  • [ 1204298-65-6 ]
Reference: [1] Patent: JP5830957, 2015, B2, . Location in patent: Paragraph 0040
  • 4
  • [ 1086400-66-9 ]
  • [ 60-34-4 ]
  • [ 176969-34-9 ]
  • [ 1204298-65-6 ]
Reference: [1] Patent: EP1997808, 2008, A1, . Location in patent: Page/Page column 5
[2] Patent: EP1997808, 2008, A1, . Location in patent: Page/Page column 5
[3] Patent: EP1997808, 2008, A1, . Location in patent: Page/Page column 5
[4] Patent: EP1997808, 2008, A1, . Location in patent: Page/Page column 5
[5] Patent: EP1997808, 2008, A1, . Location in patent: Page/Page column 5
[6] Patent: EP1997808, 2008, A1, . Location in patent: Page/Page column 5-6
[7] Patent: EP1997808, 2008, A1, . Location in patent: Page/Page column 5
[8] Patent: EP1997808, 2008, A1, . Location in patent: Page/Page column 5-6
[9] Patent: EP1997808, 2008, A1, . Location in patent: Page/Page column 5
  • 5
  • [ 1550-50-1 ]
  • [ 34846-90-7 ]
  • [ 60-34-4 ]
  • [ 176969-34-9 ]
  • [ 1204298-65-6 ]
Reference: [1] Patent: US2010/184994, 2010, A1, . Location in patent: Page/Page column 9
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