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[ CAS No. 669066-90-4 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 669066-90-4
Chemical Structure| 669066-90-4
Chemical Structure| 669066-90-4
Structure of 669066-90-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 669066-90-4 ]

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Product Citations

Product Details of [ 669066-90-4 ]

CAS No. :669066-90-4 MDL No. :MFCD12755850
Formula : C6H4BrFN2O Boiling Point : -
Linear Structure Formula :- InChI Key :LSGUIZIRGUAPRZ-UHFFFAOYSA-N
M.W : 219.01 Pubchem ID :21075871
Synonyms :

Calculated chemistry of [ 669066-90-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.99
TPSA : 55.98 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) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 1.5
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.86 mg/ml ; 0.00849 mol/l
Class : Soluble
Log S (Ali) : -1.61
Solubility : 5.39 mg/ml ; 0.0246 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.75
Solubility : 0.387 mg/ml ; 0.00177 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 669066-90-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H311-H331 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 669066-90-4 ]

* 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 [ 669066-90-4 ]
  • Downstream synthetic route of [ 669066-90-4 ]

[ 669066-90-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 669066-90-4 ]
  • [ 669066-91-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 13, p. 3608 - 3612
[2] Patent: WO2005/63690, 2005, A1, . Location in patent: Page/Page column 25
[3] Patent: WO2005/85198, 2005, A2, . Location in patent: Page/Page column 20-21
  • 2
  • [ 669066-90-4 ]
  • [ 669066-93-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 13, p. 3608 - 3612
  • 3
  • [ 669066-90-4 ]
  • [ 886373-28-0 ]
YieldReaction ConditionsOperation in experiment
73%
Stage #1: With sodium chloride; trichlorophosphate In dichloromethaneHeating / reflux
Stage #2: With sodium hydrogencarbonate In dichloromethane; water at 20℃;
Stir amixture of S-bromo-S-fluoro-pyridine^-carboxylic acid amide (0.375 mg, 1.71 mmol) and NaCl (0.120 g, 2.05 mmol) in CH2Cl2 (20 ml). After 15 minutes, addPOCl3 (0.795 ml, 8.55 mmol) and reflux the mixture overnight. Cool the mixture to room temperature, and dilute with CH2Cl2; wash with saturated NaHCO3 solution, dry over (MgSO^. Purify the crude product using silica chromatography (0-50percent EtOAc/Hexane) to produce 0.25 g (73percent yield) of 5-bromo-2-cyano-3- fluoro-pyridine.
Reference: [1] Patent: WO2007/87488, 2007, A2, . Location in patent: Page/Page column 23
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