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[ CAS No. 1206980-39-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1206980-39-3
Chemical Structure| 1206980-39-3
Chemical Structure| 1206980-39-3
Structure of 1206980-39-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1206980-39-3 ]

CAS No. :1206980-39-3 MDL No. :MFCD17168453
Formula : C6H3ClF3NO Boiling Point : -
Linear Structure Formula :- InChI Key :VJUMNUANNCTDHC-UHFFFAOYSA-N
M.W : 197.54 Pubchem ID :49871751
Synonyms :

Calculated chemistry of [ 1206980-39-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.93
TPSA : 22.12 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) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 3.89
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 2.42

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.277 mg/ml ; 0.0014 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.534 mg/ml ; 0.0027 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.27
Solubility : 0.106 mg/ml ; 0.000535 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 1206980-39-3 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1206980-39-3 ]

* 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 [ 1206980-39-3 ]
  • Downstream synthetic route of [ 1206980-39-3 ]

[ 1206980-39-3 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1221171-74-9 ]
  • [ 1206980-39-3 ]
YieldReaction ConditionsOperation in experiment
60% at 120 - 150℃; 2-Ch.oro-3-triflaoroniεthoxypyridi.iε (8); 2-Chloro-3-trichloromethoxypyridine (7, 32.9 g, 0.13 mol) is added dropwise to a molten mixture Of SbF3 (46.5 g, 0.26 mol, 2.0 eq) and SbCl5 (5.8 g, 2.5 mL, 19.5 mmol, 0.15 eq) at 120 0C and stirred for 7 h at 150 0C. GC monitoring indicates 100percent conversion and disappearance of byproduct OCF2CI. The mixture is then cooled to 0 0C and dissolved in dichloromethane (300 mL). The solution is quenched with a saturated aqueous solution of sodium hydrogencarbonate (300 mL) and potassium fluoride (20percent, 150 mL), the aqueous layer is extracted with dichloromethane (2 x 150 mL). The combined organic layers are dried over sodium sulfate and the solvent is distilled. The crude product is distilled under vacuum to afford pure 2-chloro-3-trifluoromethoxypyridine (8, 14.9 g, 75.6 mmol, 60percent) as a colorless oil; b.p. 57-59 °C / 19 mbar.1H NMR (CDCl3, 300 MHz): δ = 8.37 (dd, J = 4.7, 1.5 Hz, 1 H), 7.68 (dt, J = 8.1, 1.5 Hz, 1 H), 7.41 (dd, J = 8.1, 4.7 Hz, 1 H). - 13C NMR (CDCl3, 75 MHz): δ = 147.4, 144.9, 142.2, 130.8, 123.2, 120.2 (q, J= 260 Hz). - MS(EI): m/z = 197 [M+], 162 [M+-Cl].
Reference: [1] Patent: WO2010/40461, 2010, A1, . Location in patent: Page/Page column 20-21
[2] European Journal of Organic Chemistry, 2010, # 31, p. 6043 - 6066
  • 2
  • [ 1258190-92-9 ]
  • [ 1206980-39-3 ]
Reference: [1] European Journal of Organic Chemistry, 2010, # 31, p. 6043 - 6066
  • 3
  • [ 1258190-92-9 ]
  • [ 1206980-39-3 ]
Reference: [1] European Journal of Organic Chemistry, 2010, # 31, p. 6043 - 6066
  • 4
  • [ 1206980-39-3 ]
  • [ 1206978-11-1 ]
YieldReaction ConditionsOperation in experiment
80% With trimethylsilyl bromide In propiononitrile for 24 h; Reflux 2-Bromo-3-trifluoromethoxypyridine (23); A solution of 2-chloro-3-trifluoromethoxypyridine (8, 4.0 g, 20.2 mmol) and bromotrimethylsilane (6.3 g, 5.4 mL, 40.4 mmol, 2 eq) in propionitrile (20 mL) was heated under reflux for 24 h. GC monitoring indicated 100percent conversion. The mixture was distilled in vacuum to afford pure 2-bromo-3-trifluoromethoxypyridine (23, 3.9 g, 16.1 mmol, 80percent) as a colorless oil; b.p. 63-67 0C / 13 mbar.1H NMR (CDCl3, 300 MHz): δ = 8.38 (dd, J = 4.7, 1.6 Hz, 1 H), 7.68 (d, J = 8.1, 1.6Hz, 1 H), 7.34 (dd, J = 8.1, 4.7 Hz, 1 H). - 19F NMR (CDCl3, 282 MHz): δ = -58.0. - 13C NMR (CDCl3, 75 MHz): δ = 147.8, 144.8, 142.2, 130.5, 123.7, 120.3 (q, J = 260 Hz). - C6H3ClF3NO (241): calcd. (percent) C 29.78, H 1.25, N 5.79; found C 29.96, H 1.41, N 5.64.
Reference: [1] Patent: WO2010/40461, 2010, A1, . Location in patent: Page/Page column 34-35
[2] European Journal of Organic Chemistry, 2010, # 31, p. 6043 - 6066
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