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[ CAS No. 31270-80-1 ] {[proInfo.proName]}

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Chemical Structure| 31270-80-1
Chemical Structure| 31270-80-1
Structure of 31270-80-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 31270-80-1 ]

CAS No. :31270-80-1 MDL No. :MFCD02179768
Formula : C7H4ClNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :OPFFYLJLHPZSEO-UHFFFAOYSA-N
M.W : 153.57 Pubchem ID :2779746
Synonyms :

Calculated chemistry of [ 31270-80-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.02
TPSA : 26.03 ?2

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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 2.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.214 mg/ml ; 0.00139 mol/l
Class : Soluble
Log S (Ali) : -2.4
Solubility : 0.609 mg/ml ; 0.00397 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.047 mg/ml ; 0.000306 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 31270-80-1 ]

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

Application In Synthesis of [ 31270-80-1 ]

* 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 [ 31270-80-1 ]

[ 31270-80-1 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 26956-43-4 ]
  • [ 31270-80-1 ]
YieldReaction ConditionsOperation in experiment
81% Reference Example 4 4-chlorofuro[3,2-c]pyridine; [Show Image] <strong>[26956-43-4]Furo[3,2-c]pyridin-4(5H)-one</strong> (72.2 g, 534 mmol) was added to phosphorus oxychloride (100 mL) heated to 120C, and the mixture was stirred for 30 min. The solvent was evaporated under reduced pressure. Ice-cooled water was added to the residue, and the mixture was basified with 8M aqueous sodium hydroxide solution and extracted with ethyl acetate. The extract was washed with saturated brine and dried over anhydrous sodium sulfate. The solvent was evaporated under reduced pressure and the residue was purified by silica gel column chromatography (ethyl acetate/hexane=30/70) to give the title compound (66.1 g, yield 81%). 1H-NMR (CDCl3) delta: 7.13 (1H, dd, J = 2.2, 1.0 Hz), 7.79 (1H, dd, J = 5.8, 1.0 Hz), 8.27 (1H, d, J = 2.2 Hz), 8.32 (1H, d, J = 5.8 Hz).
With trichlorophosphate; at 120℃; for 3h; 5H-Furo [3,2-c] pyridin-4-one (5.9 g) was suspended with POCI3 (12 ml) and the reaction mixture was stirred for 3 hours at 120 C. After evaporating POCI3, crushed ice was added and poured into the mixture of ethyl acetate and saturated NaHCO3. The corresponding organic phase was separated and dried over NA2SO4 and then concentrated in vacuo. The resultant residue was purified by chromatography on a silica gel column to afford 4-chloro-furo [3,2-c] pyridine (5.6 g) 1 H NMR (400MHZ, DMSO-D6) ppm 8.31 (d, J = 5.8Hz, 1H), 8.26 (d, J = 2.3Hz, 1H), 7.79 (dd, J = 1.0, 5.6 Hz, 1H), 7.13 (dd, J=1.0, 2.3 Hz, 1 H).
With trichlorophosphate; In acetonitrile; at 110℃; for 0.0833333h;Microwave irradiation; General procedure: A solution of 6,7-dimethoxyisoquinolin-1(2H)-one(200 mg, 0.97 mmol), phosphoryl trichloride (0.268 mL, 2.92 mmol) inacetonitrile (5 mL) was stirred at 110 C for 5 minutes under microwaveirradiation. The reaction was quenched with a saturated aqueous sodium bicarbonatesolution and stirred at ambient temperature for 1 h. It was filtered throughcelite and washed with ethyl acetate. The filtrate was concentrated to dryness.The crude material was purified by flash chromatography, eluting with heptanesand ethyl acetate (1:0 to 0:1) to give the desired product as a gum (99 mg,45.4 %).
With trichlorophosphate; for 3h;Heating / reflux; [0155] Furopyridone (6,3. 26 g, 24.15 mmol) is treated with phosphorus oxychloride (10 ml) at refluxing temperature for 3 hours. After cooling, the dark solution is poured into ice and basified with aqueous sodium hydroxide to pH-9. The mixture is extracted with chloroform. After evaporation of the chloroform, the brown oil is applied to flash column chromatography on silica gel to give chlorofuropyridine as yellow crystalline solid (7).
With trichlorophosphate; at 120 - 140℃; for 2.5h; Next, Compound (3) (60.0 g, 444 mmol) and phosphorus oxychloride (POCl3) (62 mL, 666 mmol) were added into a reaction bottle. After heating the reaction bottle to 120-140 C. for 2.5 hours, the reaction bottle was cooled to 25 C. The reaction was quenched by water under ice bath. Next, the reaction mixture was neutralized with sodium hydroxide. The mixture was extracted with ethyl acetate (EA) and water. Next, an organic phase was separated and concentrated. Next, after removing water and concentrating, the result was purified by column chromatography. Compound (4) was obtained. The synthesis pathway of the above reaction was as follows:

  • 2
  • [ 31270-80-1 ]
  • [ 799293-73-5 ]
  • 3
  • [ 31270-80-1 ]
  • [ 220939-72-0 ]
YieldReaction ConditionsOperation in experiment
To the solution of 4-chloro-furo [3, 2-C] PYRIDINE (4.2 g, 0.03 mol) in CCI4 (77 ML) was added BR2 (2.4 ml, 0.046 mol) at 0C and the resultant reaction mixture was stirred for 4 hours at room temperature. The resultant suspension was poured into the mixture of ethyl acetate and 10% Na2SO3. The corresponding organic phase was separated and dried over NA2SO4 and concentrated in vacuo. The crude residue was dissolved in THF (100 ml) and DBU (1, 8-diazabicyclo [5.4. 0] undec-7-ene) (5.6 ml) was added at 0C. The resultant reaction mixture was stirred for 2 hours at room temperature and poured into NAHCO3 and ethyl acetate. The organic layers were separated, dried over anhydrous sodium sulfate, filtered and concentrated to dryness. The residue was purified by chromatography on a silica gel column to afford the titled compound (5.4 g) 1H NMR (400MHZ, CDCI3) PPM 8.32 (d, J = 5.8 Hz, 1 H), 7.72 (s, 1 H), 7.44 (d, J = 5.8 Hz, 1 H), 7.26 (s, 1 H)
  • 4
  • [ 31270-80-1 ]
  • [ 36953-42-1 ]
  • [ 220939-72-0 ]
YieldReaction ConditionsOperation in experiment
96% With sodium hydroxide; bromine; In methanol; tetrachloromethane; EXAMPLE 543A 3-bromo-4-chlorofuro[3,2-c]pyridine A solution of 4-chlorofuro[3,2-c]pyridine (commercially available, 10.60 g, 69 mmol) in carbon tetrachloride (135 mL) was cooled to -15 C. and bromine (12.13 g, 80 mmol) was added drop-wise over a fifteen minute time period. The mixture was stirred at ambient temperature for eighteen hours. The solvent was removed in vacuo, and the residue was dissolved in methanol (250 mL). A solution of 20% aqueous sodium hydroxide (35 mL) was added and the mixture was stirred 1 hour at ambient temperature. The methanol was removed in vacuo, and the residue was partitioned between water (100 mL) and dichloromethane (50 mL). The combined organic layers were dried over anhydrous magnesium sulfate and the solvent was removed in vacuo to give 3-bromo-4-chloro[3,2-c]pyridine 15.45 g, 96%) as a solid. MS (ESI(+)) m/e 232, 234 (M+H)+.
  • 5
  • [ 374790-93-9 ]
  • [ 31270-80-1 ]
  • [ 1351934-08-1 ]
YieldReaction ConditionsOperation in experiment
96% With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; palladium diacetate; lithium hydroxide; In 1,4-dioxane; water; at 80℃; for 0.5h;Inert atmosphere; General procedure: To a solution of 2-chloroheteroaryl compound 1 (0.50 mmol) in 1,4-dioxane (4.0 mL) were added pinacol boronate 3, 5, or 7 (0.60 mmol), Pd(OAc)2 (1.1 mg, 5.0 mumol), S-Phos (4.1 mg, 10.0 mumol), and 2 M LiOH solution (1.0 mL, 2.0 mmol) at room temperature, and the mixture was stirred for 30 min at 80 C under N2 atmosphere. The reaction was quenched by adding water, and then the mixture was extracted with ethyl acetate. The organic layer was washed with brine and dried over anhydrous magnesium sulfate. After filtration, the solvent was removed in vacuo, and the residue was purified by silica-gel column chromatography. The solvent was removed in vacuo, and the residue was triturated with Et2O to give biaryl compounds.
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