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[ CAS No. 2875-18-5 ] {[proInfo.proName]}

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Chemical Structure| 2875-18-5
Chemical Structure| 2875-18-5
Structure of 2875-18-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2875-18-5 ]

CAS No. :2875-18-5 MDL No. :MFCD00011734
Formula : C5HF4N Boiling Point : -
Linear Structure Formula :- InChI Key :HWIPMBCMGVXOKN-UHFFFAOYSA-N
M.W : 151.06 Pubchem ID :137749
Synonyms :

Calculated chemistry of [ 2875-18-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 24.07
TPSA : 12.89 ?2

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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 1.92
Log Po/w (WLOGP) : 3.32
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.561 mg/ml ; 0.00371 mol/l
Class : Soluble
Log S (Ali) : -1.81
Solubility : 2.32 mg/ml ; 0.0153 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.114 mg/ml ; 0.000752 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 2875-18-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2875-18-5 ]

* 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 [ 2875-18-5 ]

[ 2875-18-5 ] Synthesis Path-Downstream   1~10

  • 1
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  • 4
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YieldReaction ConditionsOperation in experiment
91% With ammonium hydroxide; In ethanol; at 30℃; for 3h;Green chemistry; In a 250 mL sealed four-neck reaction flask,15.1 g of 2,3,5,6-tetrachloropyridine prepared in Example 5 and 100 mL of ethanol were added.Add 15 grams of 22% ammonia water,The end of the drop,The mixture was stirred and controlled at 30 C for 3 hours, and the reaction was completed. The organic phase was evaporated under reduced pressure to give a pale-yellow solid (1,3,5,5,6-tetrafluoropyridine, 13.2 g, yield 91.0%).
  • 5
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  • [ 2693-66-5 ]
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  • 6
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  • [ 171408-84-7 ]
  • [ 1432064-41-9 ]
  • 7
  • [ 2875-18-5 ]
  • [ 372-47-4 ]
  • [ 3512-18-3 ]
  • [ 76469-41-5 ]
  • [ 71902-33-5 ]
YieldReaction ConditionsOperation in experiment
8%Spectr.; 7%Spectr.; 24%Spectr.; 15%Spectr. With triethylsilane; [Rh(mu-H)(1,3-bis(diisopropylphosphanyl)propane)]2; In benzene-d6; at 50℃; for 48h;Inert atmosphere; General procedure: To a solution of fluoroarene (0.1?M) and HSiEt3 (0.1?M) in benzene-d6 in a PFA tube alpha,alpha,alpha-trifluorotoluene (1?2?muL) was added as internal standard. The PFA tube was closed by a Teflon plug, inserted into an NMR tube and an initial 19F{1H} NMR spectrum was recorded. Then [Rh(mu-H)(dippp)]2 (1) (0.005?M) was added and the reaction mixture was heated to 50?°C for 48?h. Hydrodefluorination of pentafluoropyridine gave 2,3,5,6-tetrafluoropyridine (11percent), 2,3,4,5-tetrafluoropyridine (11percent), 2,3,5-trifluoropyridine (8percent), 3,5-difluoropyridine (6percent) and 2-fluoropyridine (1percent) (TON?=?11). Hydrodefluorination of 2,3,5,6-tetrafluoropyridine or 2,3,5,6-tetrafluoropyridine or 2,3,5,6-tetrafluoropyri-dine gave 2,3,5-trifluoropyridine (24percent), 2,3,6-trifluoropyridine (7percent), 3,5-difluoropyridine (15percent), 2,5-difluoropyridine (2percent) and 2-fluoropyridine (8percent) (TON?=?18). Hydrodefluorination of hexafluoro-benzene or hexafluoroben-zene or hexa-fluorobenzene gave pentafluorobenzene (12percent) and 1,2,4,5-tetra-fluorobenzene or 1,2,4,5-tetrafluoro-benzene or 1,2,4,5-tetrafluoroben-zene (2percent) (TON?=?3.1). Hydrodefluorination of pentafluorobenzene gave 1,2,4,5-tetrafluorobenzene (35percent), 1,2,3,4-tetrafluorobenzene (3percent), 1,2,4-trifluorobenzene (23percent) and 1,4-difluorobenzene (4percent) (TON?=?19). Yields of organic hydrodefluorination products were determined from 19F{1H} NMR spectra by integration of product resonances versus the internal standard. Hydrodefluorination products were identified by NMR spectroscopy by comparison with literature data [23]. TON: number of hydrodefluorination steps/moles of 1.
  • 8
  • [ 700-16-3 ]
  • [ 3512-16-1 ]
  • [ 2875-18-5 ]
  • [ 76469-41-5 ]
  • [ 71902-33-5 ]
YieldReaction ConditionsOperation in experiment
11%Spectr.; 11%Spectr.; 8%Spectr.; 6%Spectr. With triethylsilane; [Rh(mu-H)(1,3-bis(diisopropylphosphanyl)propane)]2; In benzene-d6; at 50℃; for 48h;Inert atmosphere; General procedure: To a solution of fluoroarene (0.1?M) and HSiEt3 (0.1?M) in benzene-d6 in a PFA tube alpha,alpha,alpha-trifluorotoluene (1?2?muL) was added as internal standard. The PFA tube was closed by a Teflon plug, inserted into an NMR tube and an initial 19F{1H} NMR spectrum was recorded. Then [Rh(mu-H)(dippp)]2 (1) (0.005?M) was added and the reaction mixture was heated to 50?°C for 48?h. Hydrodefluorination of pentafluoropyridine gave 2,3,5,6-tetrafluoropyridine (11percent), 2,3,4,5-tetrafluoropyridine (11percent), 2,3,5-trifluoropyridine (8percent), 3,5-difluoropyridine (6percent) and 2-fluoropyridine (1percent) (TON?=?11). Hydrodefluorination of 2,3,5,6-tetrafluoropyridine or 2,3,5,6-tetrafluoropyridine or 2,3,5,6-tetrafluoropyri-dine gave 2,3,5-trifluoropyridine (24percent), 2,3,6-trifluoropyridine (7percent), 3,5-difluoropyridine (15percent), 2,5-difluoropyridine (2percent) and 2-fluoropyridine (8percent) (TON?=?18). Hydrodefluorination of hexafluoro-benzene or hexafluoroben-zene or hexa-fluorobenzene gave pentafluorobenzene (12percent) and 1,2,4,5-tetra-fluorobenzene or 1,2,4,5-tetrafluoro-benzene or 1,2,4,5-tetrafluoroben-zene (2percent) (TON?=?3.1). Hydrodefluorination of pentafluorobenzene gave 1,2,4,5-tetrafluorobenzene (35percent), 1,2,3,4-tetrafluorobenzene (3percent), 1,2,4-trifluorobenzene (23percent) and 1,4-difluorobenzene (4percent) (TON?=?19). Yields of organic hydrodefluorination products were determined from 19F{1H} NMR spectra by integration of product resonances versus the internal standard. Hydrodefluorination products were identified by NMR spectroscopy by comparison with literature data [23]. TON: number of hydrodefluorination steps/moles of 1.
  • 9
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  • [ 84476-99-3 ]
  • [ 71902-33-5 ]
  • 10
  • [ 694-31-5 ]
  • [ 2875-18-5 ]
  • C10H7F4N3 [ No CAS ]
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