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[ CAS No. 102151-33-7 ] {[proInfo.proName]}

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Chemical Structure| 102151-33-7
Chemical Structure| 102151-33-7
Structure of 102151-33-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 102151-33-7 ]

CAS No. :102151-33-7 MDL No. :MFCD03093073
Formula : C8H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :SUFOLDHSHRVSQV-UHFFFAOYSA-N
M.W : 167.59 Pubchem ID :4323105
Synonyms :

Calculated chemistry of [ 102151-33-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.66
TPSA : 33.02 ?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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.43
Consensus Log Po/w : 2.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.389 mg/ml ; 0.00232 mol/l
Class : Soluble
Log S (Ali) : -2.58
Solubility : 0.441 mg/ml ; 0.00263 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.22
Solubility : 0.101 mg/ml ; 0.000603 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 102151-33-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 102151-33-7 ]

* 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 [ 102151-33-7 ]

[ 102151-33-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 67-56-1 ]
  • [ 102151-33-7 ]
  • [ 102151-34-8 ]
  • 2
  • [ 89978-93-8 ]
  • [ 102151-33-7 ]
  • 3
  • [ 925-90-6 ]
  • [ 102151-33-7 ]
  • [ 4394-54-1 ]
  • 4
  • [ 2315-81-3 ]
  • [ 74-88-4 ]
  • [ 102151-33-7 ]
YieldReaction ConditionsOperation in experiment
In water; N,N-dimethyl-formamide; Step A 3-Chloro-4-methoxybenzonitrile (26) Under N2, a solution of 3-chloro-4-hydroxybenzonitrile (15.4 g, 0.1 mole) in dry DMF (75 ml) was added rapidly dropwise to a stirred suspension of sodium hydride (4.0 g, 0.1 mole, 60% oil dispersion) in dry DMF (25 ml). After heating at 70 C. for 2 hours, the mixture was cooled to 20 C. and a solution of methyliodide (30 ml) in dry DMF (50 ml) was added dropwise. Following an 18 hour period at room temperature, the precipitate of sodium iodide was removed by filtration and the solvent was stripped from the filtrate under reduced pressure. The crystalline residue was slurried in water and the product was collected to yield 16.8 g (quant.) of 26, m.p. 105-108 C.
In water; N,N-dimethyl-formamide; Step A: 3-Chloro-4-methoxybenzonitrile (26) Under N2, a solution of 3-chloro-4-hydroxybenzonitrile (15.4 g, 0.1 mole) in dry DMF (75 ml) was added rapidly dropwise to a stirred suspension of sodium hydride (4.0 g, 0.1 mole, 60% oil dispersion) in dry DMF (25 ml). After heating at 70 C. for 2 hours, the mixture was cooled to 20 C. and a solution of methyliodide (30 ml) in dry DMF (50 ml) was added dropwise. Following an 18 hour period at room temperature, the precipitate of sodium iodide was removed by filtration and the solvent was stripped from the filtrate under reduced pressure. The crystalline residue was slurried in water and the product was collected to yield 16.8 g (quant.) of 26, m.p. 105-108 C.
With potassium carbonate; In acetone; at 20℃; Synthesis of Intermediate (1)[00334] In a 3-neck 100 mL round-bottomed flask, 3 -Chloro-5 -hydroxy benzonitrile (3.5 g, 1 eq.) was mixed with potassium carbonate (4.71 g, 1.5 eq.) using acetone (70 mL, 20 Vol.) as solvent. To this reaction mixture methyl Iodide (6.46 g, 2.0 eq.) was added drop-wise at room temperature and reaction was further stirred at RT for 3-4 h. Reaction completion was monitored on TLC using ethyl acetate: n-hexane (2:8) mobile phase. The reaction mixture was quenched into ice-water slurry (150 mL) and compound was extracted in the ethyl acetate (50 mol x 3). Organic layer was washed with brine solution (50 mol x 3) followed by drying using anhydrous sodium sulphate. Organic layer was concentrated under reduced pressure to afford 3.5 g of crude compound, Yield (92.1 %).
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