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[ CAS No. 1065010-87-8 ] {[proInfo.proName]}

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Chemical Structure| 1065010-87-8
Chemical Structure| 1065010-87-8
Structure of 1065010-87-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1065010-87-8 ]

CAS No. :1065010-87-8 MDL No. :MFCD09265031
Formula : C3H5BF3K Boiling Point : -
Linear Structure Formula :- InChI Key :CFMLURFHOSOXRC-UHFFFAOYSA-N
M.W :147.98 Pubchem ID :23697338
Synonyms :

Calculated chemistry of [ 1065010-87-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 22.44
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.52
Log Po/w (WLOGP) : 3.2
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 0.76
Consensus Log Po/w : 1.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.28
Solubility : 0.778 mg/ml ; 0.00526 mol/l
Class : Soluble
Log S (Ali) : -2.17
Solubility : 1.01 mg/ml ; 0.00682 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.3
Solubility : 7.47 mg/ml ; 0.0505 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 1065010-87-8 ]

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 [ 1065010-87-8 ]

* 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 [ 1065010-87-8 ]
  • Downstream synthetic route of [ 1065010-87-8 ]

[ 1065010-87-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1065010-87-8 ]
  • [ 38262-42-9 ]
  • [ 25033-19-6 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 19, p. 8126 - 8130
  • 2
  • [ 1065010-87-8 ]
  • [ 7732-18-5 ]
  • [ 411235-57-9 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 17, p. 7431 - 7441
  • 3
  • [ 1065010-87-8 ]
  • [ 411235-57-9 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 17, p. 7431 - 7441
  • 4
  • [ 76-09-5 ]
  • [ 1065010-87-8 ]
  • [ 126689-01-8 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 11, p. 5428 - 5435
  • 5
  • [ 1065010-87-8 ]
  • [ 113975-22-7 ]
  • [ 1227177-68-5 ]
YieldReaction ConditionsOperation in experiment
97% With potassium phosphate; palladium diacetate; tricyclohexylphosphine In water; toluene at 130℃; for 2 h; Inert atmosphere; Microwave irradiation 2-Fluoro-3-iodopyridine (300 mg, 1 .34 mmol), potassium cyclopropyltrifluoroborate (498 mg, 3.36 mmol), palladium (II) acetate (30 mg, 0.135 mmol) are dissolved in toluene (4 mL) under a nitrogen flow. Tricyclohexylphosphine (75 mg, 0.27 mmol), tn-potassium phosphate (1.1 g, 5.38 mmol) and water (0.4 mL) are added and the reaction mixture is heated under microwave irradation (1 30°C) for 2h. At rt, water is added and the aqueous layer is extracted with DCM. Then the organic layer is washed with water and brine, separated and dried to furnish 3-cyclopropyl-2-fluoro- pyridine (200 mg, 97percent).U PLC-MS (Method 2): R = 0.94 mmMS (ESI pos): mlz = 138 (M+H)
97% With potassium phosphate; palladium diacetate; tricyclohexylphosphine In water; toluene at 130℃; for 2 h; Inert atmosphere; Microwave irradiation 10449] 2-Fluoro-3-iodopyridine (300 mg, 1.34 mmol), potassium cyclopropyltrifluoroborate (498 mg, 3.36 mmol), palladium (II) acetate (30 mg, 0.135 mmol) are dissolvedtoluene (4 mE) under a nitrogen flow. Tricyclohexylphosphine (75 mg, 0.27 mmol), tri-potassium phosphate (1.15.38 mmol) and water (0.4 mE) are added and the reaction mixture is heated under microwave irradation (130° C.) forh. At it, water is added and the aqueous layer is extracted with DCM. Then the organic layer is washed with water and brine, separated and dried to thmish 3-cyclopropyl-2-fluoro-pyri- dine (200 mg, 97percent).10450] UPEC-MS (Method 2): R=0.94 mm10451] MS (ESI pos): mlz=138 (M+H)
Reference: [1] Patent: WO2014/184275, 2014, A1, . Location in patent: Page/Page column 107; 108
[2] Patent: US2014/343065, 2014, A1, . Location in patent: Paragraph 0449; 0450; 0451
  • 6
  • [ 1065010-87-8 ]
  • [ 1435-51-4 ]
  • [ 1311265-74-3 ]
Reference: [1] Patent: WO2011/72064, 2011, A1, . Location in patent: Page/Page column 92
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