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[ CAS No. 101320-87-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 101320-87-0
Chemical Structure| 101320-87-0
Structure of 101320-87-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 101320-87-0 ]

CAS No. :101320-87-0 MDL No. :MFCD07368156
Formula : C7H4Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 187.02 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 101320-87-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.94
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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.52
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.191 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.216 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.73
Solubility : 0.0347 mg/ml ; 0.000185 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 101320-87-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 101320-87-0 ]

* 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 [ 101320-87-0 ]

[ 101320-87-0 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 93271-59-1 ]
  • [ 101320-87-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N-chloro-succinimide / N,N-dimethyl acetamide / 3 h / 0 - 35 °C / Inert atmosphere 2: phosphorus pentachloride; trichlorophosphate / 1 h / Reflux
  • 2
  • [ 371-41-5 ]
  • [ 101320-87-0 ]
  • [ 1873324-41-4 ]
YieldReaction ConditionsOperation in experiment
67% With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 16h; 53.3 Step 3: 5-Chloro-2- (4-fluorophenoxy) -4-methylpyridine-3- carbonitrile To a mixture of 2 , 5-dichloro-4-methylpyridine-3- carbonitrile (1.3 g, 6.95 mmol) and 4-fluorophenol (0.85 g, 7.64 mmol) in N, N-dimethylformamide (15 mL) was added potassium carbonate (1.9 g, 13.9 mmol). The reaction mixture was heated at 80°C for 16 hours, cooled to room temperature, and poured into an ice cold water to obtain precipitate. The precipitate was collected by filtration, and dried to give the title compound as a white solid (1.2 g, 67%). MS(ESI)m/z: 262.8 (M+l); 1H MR CDC13: δ 2.6 (s, 3H) , 7.07-7.15 (m, 4H) , 8.17 (s, 1H)
  • 3
  • [ 1708370-71-1 ]
  • [ 101320-87-0 ]
YieldReaction ConditionsOperation in experiment
81% With phosphorus pentachloride; trichlorophosphate for 1h; Reflux; 53.2 Step 2: 2 , 5-Dichloro-4-methylpyridine-3-carbonitrile A mixture of 5-chloro-2-hydroxy-4-methylpyridine-3- carbonitrile (2.0 g, 11.9 mmol), phosphoryl chloride (3.33 mL, 35.71 mmol) and phosphorus pentachloride (0.74 g, 3.57 mmol) was refluxed for 1 hour. The reaction mixture was cooled to room temperature and then concentrated to dryness. The obtained residue was diluted with aqueous sodium bicarbonate solution. The precipitate thus obtained was collected by filtration, and dried to give the title compound as an off- white solid (1.8 g, 81%). MS(ESI)m/z: 186.9 [M(35C1)+1], 188.9 [M(37C1)+1] ; XH NMR CDC13: δ 2.8 (s, 3H) , 8.48 (s, 1H)
72% With trichlorophosphate at 120℃; for 12h; 9.1 Step 1. Preparation of 2,5-dichloro-4-methylnicotinonitrile A solution of 5-chloro-2-hydroxy-4-methylpyridine-3-carbonitrile (500 mg, 3.0 mmol) in POCh (3 mL) was stirred for 12 h at 120 °C. Ice water was then added the mixture was extracted with EtOAc. The combined organic layers were concentrated under reduced pressure and the residue was purified using silica gel chromatography (eluent: 9% EtOAc in PE) to afford 400 mg (72% yield) of the title compound as a yellow solid.
  • 4
  • [ 101320-87-0 ]
  • [ 1873324-42-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 16 h / 80 °C 2.1: N,N-dimethyl-formamide / 12 h / Reflux 2.2: 2 h / 50 °C
  • 5
  • [ 101320-87-0 ]
  • [ 1873324-40-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 16 h / 80 °C 2.1: N,N-dimethyl-formamide / 12 h / Reflux 2.2: 2 h / 50 °C 3.1: trichlorophosphate / 1 h / 130 °C
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