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[ CAS No. 234082-35-0 ] {[proInfo.proName]}

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Chemical Structure| 234082-35-0
Chemical Structure| 234082-35-0
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Product Details of [ 234082-35-0 ]

CAS No. :234082-35-0 MDL No. :MFCD06203675
Formula : C8H6ClFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RUTYNTBIMOCJMW-UHFFFAOYSA-N
M.W : 188.58 Pubchem ID :17733354
Synonyms :

Calculated chemistry of [ 234082-35-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.69
TPSA : 26.3 ?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) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.88
Solubility : 0.249 mg/ml ; 0.00132 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.305 mg/ml ; 0.00162 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.37
Solubility : 0.0803 mg/ml ; 0.000426 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 234082-35-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 234082-35-0 ]

* 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 [ 234082-35-0 ]

[ 234082-35-0 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 234082-35-0 ]
  • [ 110-85-0 ]
  • [ 234082-16-7 ]
YieldReaction ConditionsOperation in experiment
With dimethyl sulfoxide; In water; ethyl acetate; Methyl 3-chloro-4-(piperazin-1-yl)-benzoate Dimethyl sulfoxide (15 ml) was added to 4.5 g of piperazine to prepare a suspension, and 1.1 g of <strong>[234082-35-0]methyl 3-chloro-4-fluorobenzoate</strong> was added to the suspension. The mixture was heated to 80 C., and was stirred for 5 hr. The mixture was then cooled to room temperature. Ethyl acetate (1,000 ml) and 500 ml of water were added thereto. The organic layer was separated, dried over anhydrous magnesium sulfate, and concentrated under the reduced pressure. The residue was purified by column chromatography on silica gel (development system: methylene chloride-methanol=5:1) to prepare 905 mg of the title compound. Physicochemical Properties of Intermediate 31
  • 2
  • [ 234082-35-0 ]
  • [ 5382-16-1 ]
  • [ 247035-32-1 ]
YieldReaction ConditionsOperation in experiment
With dimethyl sulfoxide; In water; ethyl acetate; Intermediate 46: Methyl 3-chloro-4-(4-hydroxypiperidin-1-yl)benzoate Dimethyl sulfoxide (10 ml) was added to 2.6 g of 4-hydroxypiperidine to prepare a solution. Methyl 3-chloro-4-fluorobenzoate (6.2 g) was added to the solution. The mixture was stirred at 120 C. for 2 hr. The reaction solution was then cooled to room temperature, and poured into 2,000 ml of water, followed by extraction twice with 1,000 ml of ethyl acetate. The combined organic layer was dried over anhydrous magnesium sulfate, and then concentrated under the reduced pressure to prepare 5.8 g of the title compound. Physicochemical Properties of Intermediate 46
  • 3
  • [ 234082-35-0 ]
  • (S)-piperidin-3-amine [ No CAS ]
  • [ 879009-95-7 ]
  • 4
  • [ 234082-35-0 ]
  • [ 247035-35-4 ]
  • 5
  • [ 234082-35-0 ]
  • [ 247035-34-3 ]
  • 6
  • [ 234082-35-0 ]
  • [ 247035-33-2 ]
  • 7
  • [ 234082-35-0 ]
  • [ 247035-36-5 ]
  • 8
  • [ 234082-35-0 ]
  • [ 247035-37-6 ]
  • 9
  • [ 234082-35-0 ]
  • [ 247034-30-6 ]
  • 10
  • [ 234082-35-0 ]
  • (S)-2-Benzenesulfonylamino-3-{3-chloro-4-[4-(pyrimidin-2-ylamino)-piperidin-1-yl]-benzoylamino}-propionic acid; compound with trifluoro-acetic acid [ No CAS ]
  • 11
  • [ 234082-35-0 ]
  • [ 234082-18-9 ]
  • 12
  • [ 234082-35-0 ]
  • [ 234082-17-8 ]
  • 13
  • [ 234082-35-0 ]
  • [ 234081-31-3 ]
  • 14
  • [ 234082-35-0 ]
  • (S)-2-Benzenesulfonylamino-3-[3-chloro-4-(4-pyrimidin-2-yl-piperazin-1-yl)-benzoylamino]-propionic acid; compound with trifluoro-acetic acid [ No CAS ]
  • 15
  • [ 234082-35-0 ]
  • [ 752242-28-7 ]
  • [ 863454-72-2 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In acetonitrile; at 160℃; for 0.5h;Microwave irradiation; Methyl 3-chloro-4-({3-[(1-methylethyl)oxy]-5-[(1,3-thiazol-2-ylamino)carbonyl]phenyl} oxy) benzoate; To a solution of 3-hydroxy-5-[(1-metl1ylethyl) oxy]-N-1, 3-thiazol-2-ylbenzamide (208 mg) and <strong>[234082-35-0]methyl 3-chloro-4-fluorobenzoate</strong> (141 mg) in acetonitrile (5 mL) was added potassium carbonate (104 mg) and the stirred mixture heated at 160C in a'Smith Creator Microwave' for 30 minutes. The mixture allowed to return to ambient temperature and pressure, the acetonitrile evaporated, and the residue partitioned between ethyl acetate (50 mL) and water (20 mL). The organic layer was separated, washed with brine, dried (MgS04), and evaporated to a residue which was chromatographed on silica, eluting with 30% ethyl acetate in isohexane, to give the desired ester (178 mg). 'H NMR 8 (CDC13) : 1.3 (d, 6H), 3.9 (s, 3H), 4.5-4. 6 (m, 1H), 6.75 (t, 1H), 6.95 (d, 1H), 7.0 (d, 1H), 7.1 (s, 1H), 7.2 (m, 1H), 7.3 (s, 1H), 7.9 (dd, 1H), 8. 05 (d, 1H) ; m/z 447 (M+H) +
  • 16
  • [ 234082-35-0 ]
  • [ 863504-73-8 ]
  • [ 863504-95-4 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In acetonitrile; at 160℃; for 0.5h;Microwave; The required esters for Example 18 & 18a-e were prepared as described below:; Methyl 3-chloro-4-(3-[(1S)-2-methoxy-(1-methylethyl)oxy]-5-[(1-methyl-1H-pyrazol-3- yl)amino]carbonyl}phenoxy)benzoate; To a solution of 3-hydroxy-5-[(1 S)-2-methoxy-(1-methylethyl) oxy]-N-(l-methyl-lH-pyrazol- 3-yl) benzamide (832 mg, 2.72 mmol) and methyl-3-chloro-4-fluorobenzoate (504 mg, 2.72 mmol) in acetonitrile (20 mL) was added potassium carbonate (364 mg, 2.72 mmol) and the stirred mixture heated at 160C in a'Smith Creator Microwave'for 30 minutes. The mixture was allowed to return to ambient temperature and pressure, filtered and evaporated to a residue which was chromatographed on silica with 0-50% ethyl acetate in hexane as eluant to give the desired compound (1.11 g). m/z 474 (M+H) +
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