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[ CAS No. 110860-92-9 ] {[proInfo.proName]}

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Chemical Structure| 110860-92-9
Chemical Structure| 110860-92-9
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Product Details of [ 110860-92-9 ]

CAS No. :110860-92-9 MDL No. :MFCD09835219
Formula : C5H3Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :GMHPKIGFTDRQBP-UHFFFAOYSA-N
M.W : 163.99 Pubchem ID :14391672
Synonyms :

Calculated chemistry of [ 110860-92-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.28
TPSA : 33.12 ?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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 1.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.333 mg/ml ; 0.00203 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.573 mg/ml ; 0.00349 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.348 mg/ml ; 0.00212 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 110860-92-9 ]

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

Application In Synthesis of [ 110860-92-9 ]

* 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.

  • Downstream synthetic route of [ 110860-92-9 ]

[ 110860-92-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 98121-41-6 ]
  • [ 110860-92-9 ]
YieldReaction ConditionsOperation in experiment
With sodium nitrite; In sulfuric acid; water; toluene; EXAMPLE 11 5,6-dichloro-3-pyridinol Process (a) 8.15 g (50 mmol) of <strong>[98121-41-6]3-amino-5,6-dichloropyridine</strong> were dissolved in 100 ml of 8N H2 SO4 and diazotized at 0 C. using 3.55 g (53 mmol) of sodium nitrite in 9 ml of water. The cold diazonium salt solution was added dropwise to 100 C. warm 60% strength sulfuric acid. After completion of the nitrogen elimination, the mixture was neutralized and extractively distilled using toluene. The dried toluene phase was concentrated by evaporation and the residue was recrystallized repeatedly from toluene. Melting point 184-185 C.
  • 2
  • [ 110860-92-9 ]
  • [ 161511-85-9 ]
  • [ 186593-06-6 ]
YieldReaction ConditionsOperation in experiment
39% With triphenylphosphine; diethylazodicarboxylate; 109b. 5,6-Dichloro-3-(1-t-butyloxycarbonyl-2-(S)-azetidinylmethoxy)pyridine N-Boc-2-(S)-azetidinol from Example 7b (1.55 g, 8.28 mmol), triphenylphosphine (2.6 g, 9.94 mmol), DEAD (1.6 mL, 9.94 mmol), and 5,6-dichloro-3-hydroxypyridine (1.5 g, 9.10 mmol) were allowed to react as in Example 9. The crude product was chromatographed eluding with EtOAc:hexane (1:5) to give 1.08 g of a waxy solid, 39% yield. MS (CI) m/e 333 (M+H)+. 1 H NMR (CDCl3, 300 MHz) d 7.97 (d, J=2.8 Hz, 1H), 7.41 (d, J=2.8 Hz, 1H), 4.56-4.48 (m, 1H), 4.40-4.30 (m, 1H), 4.12 (dd, J=10.1, 2.7 Hz, 1H-), 3.95-3.82 (m, 2H), 2.42-2.22 (m, 2H), 1.42 (s, 9H).
39% With triphenylphosphine; diethylazodicarboxylate; 109b. 5,6-Dichloro-3-(1-t-butyloxycarbonyl-2-(S)-azetidinylmethoxy)pyridine N-Boc-2-(S)-azetidinol from Example 7b (1.55 g, 8.28 mmol), triphenylphosphine (2.6 g, 9.94 mmol), DEAD (1.6 mL, 9.94 mmol), and 5,6-dichloro-3-hydroxypyridine (1.5 g, 9.10 mmol) were allowed to react as in Example 9. The crude product was chromatographed eluding with EtOAc:hexane (1:5) to give 1.08 g of a waxy solid, 39% yield. MS (CI) m/e 333 (M+H)+. 1 H NMR (CDCl3, 300 MHz) δ: 7.97 (d, J=2.8 Hz, 1H), 7.41 (d, J=2.8 Hz, 1H), 4.56-4.48 (m, 1H), 4.40-4.30 (m, 1H), 4.12 (dd, J=10.1, 2.7 Hz, 1H), 3.95-3.82 (m, 2H), 2.42-2.2 (m, 2H), 1.42 (s, 9H).
  • 3
  • [ 1354961-13-9 ]
  • [ 110860-92-9 ]
  • [ 1533431-93-4 ]
YieldReaction ConditionsOperation in experiment
7% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 6h; A mixture of 5,6-dichloropyridin-3-ol (PREPARATION 15, 3.28 g, 20.0 mmol), <strong>[1354961-13-9]tert-butyl 5-chloro-2,4-difluorobenzoate</strong> (PREPARATION WO 2012007883, 4.96 g, 20.0 mmol) and potassium carbonate (4.15 g, 30.0 mmol) in anhydrous N,N-dimethylformamide (30 mL) was stirred at ambient temperature for 6 h followed by filtration. The residue was washed with ethyl acetate (100 mL). The filtrate was washed with saturated solution of ammonium chloride (3 x 20 mL), brine (3 x 20 mL), dried over anhydrous sodium sulfate, and filtered. The filtrate was concentrated in vacuo and the residue was purified via silica gel column chromatography eluting with ethyl acetate in hexanes using 10-30% gradient to afford the title compound (0.51 g, 7% yield) as a colourless solid: NMR (300 MHz, CDC13) δ 8.09 (d, J= 2.7 Hz, 1H), 8.00 (d, J= 7.3 Hz, 1H), 7.41 (d, J= 2.7 Hz, 1H), 6.74 (d, J= 10.4 Hz, 1H), 1.58 (s, 9H).
  • 4
  • [ 110860-92-9 ]
  • [ 161511-85-9 ]
  • [ 186593-06-6 ]
YieldReaction ConditionsOperation in experiment
With triphenylphosphine; In tetrahydrofuran; dichloromethane; 15a. 5-((2S)-azetidinylmethoxy)-2,3-dichloropyridine hydrochloride A solution of triphenylphosphine (2.6 g, 9.94 mmol) and diethyl azodicarboxylate (1.6 mL, 9.94 mmol) in THF (16 mL) was stirred at 0 C. for 15 minutes. 1-t-Butyloxycarbonyl-2-(S)-azetidinemethanol (1.55 g, 8.28 mmol, from step 7c above) and 5,6-dichloro-3-pyridinol (1.5 g, 9.1 mmol) were then added. The reaction mixture was allowed to warm slowly to room temperature and stir overnight. The solvent was removed, and the residue was redissolved in methylene chloride. The solution was washed with saturated aqueous K2 CO3 and brine, dried over MgSO4 and concentrated. The residue was chromatographed (silica gel; ethyl acetate:hexane, 1:5) to afford the 5,6-dichloro-3-(1-t-butyloxycarbonyl-2-(S)-azetidinylmethoxy)pyridine (1.08 g): MS (CI/NH3) m/z 333 (M+H)+; 1 H NMR (CDCl3, 300 MHz) δ 1.42 (s, 9H), 2.22-2.42 (m, 2H), 3.85-3.92 (m, 2H), 4.12 (dd, J=2.7, 10.1 Hz, 1 H), 4.30-4.40 (m, 1 H), 4.48-4.56 (m, 1 H), 7.41 (d, J=2.8 Hz, 1 H), 7.97 (d, J=2.8 Hz, 1 H).
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