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Chemistry
Heterocyclic Building Blocks
Pyridines
4,6-Dichloropicolinonitrile
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Pyridines
Chlorides Nitriles

[ CAS No. 40314-71-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 40314-71-4
Chemical Structure| 40314-71-4
Chemical Structure| 40314-71-4
Structure of 40314-71-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 40314-71-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 40314-71-4 ]

SDS Specification
Alternatived Products of [ 40314-71-4 ]

Product Details of [ 40314-71-4 ]

CAS No. :40314-71-4 MDL No. :MFCD22684690
Formula : C6H2Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :IYSMNJAHSIHMEK-UHFFFAOYSA-N
M.W : 173.00 Pubchem ID :18326217
Synonyms :

Calculated chemistry of [ 40314-71-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.97
TPSA : 36.68 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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 1.0
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.47
Solubility : 0.584 mg/ml ; 0.00338 mol/l
Class : Soluble
Log S (Ali) : -2.16
Solubility : 1.2 mg/ml ; 0.00695 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.34
Solubility : 0.0793 mg/ml ; 0.000458 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 40314-71-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 40314-71-4 ]

* 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.

  • Downstream synthetic route of [ 40314-71-4 ]

[ 40314-71-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 7651-83-4 ]
  • [ 40314-71-4 ]
  • C15H8ClN3O [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% To a mixture of Example 107B (250 mg, 1.45 mmol, 1 eq) in DMA (6 mL) was added t-BuOK (179 mg, 1.60 mmol, 1.1 eq) in one portion at 25 C under N2. The mixture was stirred at 25 C for 30 mins. Isoquinolin-7-ol (231 mg, 1.59 mmol, 1.1 eq) was added. Then the reaction was heated to 80 C and stirred for 1 hour. The reaction mixture was filtered. The filtrate was diluted with H20 (40 mL) and extracted with EtOAc (40 mL*3). The organic layer was washed with H20 (40 mL*2), brine (40 mL*2), dried over sodium sulfate, filtered and concentrated. The residue was purified by column chromatography. Example 109A (228 mg, yield =56%) was obtained as a colorless oil. ESI m/z 282.0[M + 1]+. (0311) [0161] MR: (DMSO-d6, 400MHz): ppm 9.31 (s, 1H), 8.66- 8.65 (d, J=4Hz, 1H), 8.04-8.01 (d, J=12Hz, 1H), 7.77-7.72 (m, 2H), 7.49-7.46 (m, 1 H), 7.27-7.26 (d, J=4Hz, 1H), 7.07-7.06 (d, J=4Hz, 1H).
Reference： [1]Patent: WO2017/214413,2017,A1 .Location in patent: Paragraph 0160-0161
  • 2
  • [ 187804-79-1 ]
  • [ 40314-71-4 ]
  • [ 2378329-36-1 ]
YieldReaction ConditionsOperation in experiment
31% With 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; caesium carbonate In 1,4-dioxane; water at 70℃; for 16h; Inert atmosphere; 20.A Step A: Step A: 4-Chloro-6-(3-fluoro-4-(trifluoromethoxy)phenyl)picolinonitrile A solution of (4,6-dichloropyridine-2-carbonitrile) (150 mg, 0.87 mmol), (3-fluoro-4-(trifluoromethoxy)phenyl)boronic acid (198 mg, 0.87 mmol), palladium(II) acetate (9.7 mg, 0.043 mmol), cesium carbonate (706 mg, 2.17 mmol), and DPPF (24 mg, 0.043 mmol), in dioxane (4.3 mL) and water (0.94 mL), was degassed with nitrogen for 5 minutes, then heated to 70° C. for 16 hours. The reaction mixture was partitioned between EtOAc and a saturated aqueous solution of NaCl. The aqueous phase was extracted twice with EtOAc. The combined organic layers were dried over MgSO4, filtered and evaporated. Purification via silica gel chromatography (0-20% EtOAc in hexanes) gave the title compound (86 mg, 31%). 1H NMR (400 MHz, DMSO-d6) δ 8.64 (d, J=1.8 Hz, 1H), 8.38 (d, J=1.7 Hz, 1H), 8.32-8.27 (m, 1H), 8.16-8.11 (m, 1H), 7.79-7.70 (m, 1H).
Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC - US2019/308950, 2019, A1 Location in patent: Paragraph 0425-0426

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