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[ CAS No. 36871-55-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 36871-55-3
Chemical Structure| 36871-55-3
Chemical Structure| 36871-55-3
Structure of 36871-55-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 36871-55-3 ]

CAS No. :36871-55-3 MDL No. :MFCD11847466
Formula : C10H11ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :PELVKTMDDXVZAT-UHFFFAOYSA-N
M.W : 198.65 Pubchem ID :19901195
Synonyms :

Calculated chemistry of [ 36871-55-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.95
TPSA : 26.3 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) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.46
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 2.94
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 3.16
Consensus Log Po/w : 2.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.248 mg/ml ; 0.00125 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.259 mg/ml ; 0.0013 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.89
Solubility : 0.0258 mg/ml ; 0.00013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 36871-55-3 ]

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

Application In Synthesis of [ 36871-55-3 ]

* 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 [ 36871-55-3 ]

[ 36871-55-3 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 1127-97-5 ]
  • [ 77-78-1 ]
  • [ 36871-55-3 ]
  • 2
  • [ 50-00-0 ]
  • [ 36871-55-3 ]
  • [ 25150-61-2 ]
  • 1-(4-Chloro-2-methoxy-phenyl)-2-methyl-3-pyrrolidin-1-yl-propan-1-one [ No CAS ]
  • 3
  • [ 1127-97-5 ]
  • [ 74-88-4 ]
  • [ 36871-55-3 ]
  • 5
  • [ 36871-55-3 ]
  • [ 1127-97-5 ]
YieldReaction ConditionsOperation in experiment
Ethyl magnesium bromide (1M solution in THF, 2.6 mL, 2.61 mmol) was added to a stirred solution of 4-chloro-2,N-dimethoxy-N-methyl-benzamide Example 1A (0.4 g, 1.74 mmol) in THF (4 mL) at 0 C. The mixture was allowed to warm up to 10 C. over 3 hours diluted by sequential drop wise addition of saturated aqueous NH4Cl, 1N HCL and water. The mixture was extracted with ethyl acetate (3*25 mL) and the combined organic extracts washed with water, brine, dried (MgSO4), filtered and concentrated under reduced pressure to a clear oil. Boron tribromide (1M solution in dichloromethane, 2.6 mmol, 2.6 mL) was added in portions to a 0 C. solution of the above oil (0.345 g, 1.74 mmol) in dichlormethane (5 mL) allowed to warm to ambient temperature over 15 hours and diluted with saturated aqueous. The mixture was extracted with dichloromethane (4*25 mL) and the organic extracts washed with saturated NaHCO3, water, brine, dried (MgSO4), filtered and concentrated under reduced pressure to provide an oil which crystallized on standing. 1H NMR (300 MHz, DMSO-d6) delta ppm 1.08 (t, J=7.12 Hz, 1H), 3.08 (q, J=7.35 Hz, 1H), 7.01 (dd, J=8.65, 2.20 Hz, 1H), 7.06 (d, J=2.03 Hz, 1H), 7.89 (d, J=8.48 Hz, 1H), 12.03 (s, 1H).
  • 6
  • [ 205320-02-1 ]
  • [ 925-90-6 ]
  • [ 36871-55-3 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; at 0 - 10℃; for 3.0h; Example 11a 1-(4-Chloro-2-hydroxy-phenyl)-propan-1-one Ethyl magnesium bromide (1M solution in THF, 2.6 mL, 2.61 mmol) was added to a stirred solution of 4-chloro-2,N-dimethoxy-N-methyl-benzamide Example 1A (0.4 g, 1.74 mmol) in THF (4 mL) at 0 C. The mixture was allowed to warm up to 10 C. over 3 hours diluted by sequential drop wise addition of saturated aqueous NH4Cl, 1N HCL and water. The mixture was extracted with ethyl acetate (3*25 mL) and the combined organic extracts washed with water, brine, dried (MgSO4), filtered and concentrated under reduced pressure to a clear oil. Boron tribromide (1M solution in dichloromethane, 2.6 mmol, 2.6 mL) was added in portions to a 0 C. solution of the above oil (0.345 g, 1.74 mmol) in dichlormethane (5 mL) allowed to warm to ambient temperature over 15 hours and diluted with saturated aqueous. The mixture was extracted with dichloromethane (4*25 mL) and the organic extracts washed with saturated NaHCO3, water, brine, dried (MgSO4), filtered and concentrated under reduced pressure to provide an oil which crystallized on standing. 1H NMR (300 MHz, DMSO-d6) delta ppm 1.08 (t, J=7.12 Hz, 1H), 3.08 (q, J=7.35 Hz, 1H), 7.01 (dd, J=8.65, 2.20 Hz, 1H), 7.06 (d, J=2.03 Hz, 1H), 7.89 (d, J=8.48 Hz, 1H), 12.03 (s, 1H).
  • 7
  • [ 36871-55-3 ]
  • [ 863116-28-3 ]
  • 8
  • [ 36871-55-3 ]
  • N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-chloro-3-methyl-4-oxo-4H-chromene-2-carboxamide [ No CAS ]
  • 9
  • [ 57479-70-6 ]
  • [ 36871-55-3 ]
  • 10
  • [ 108-43-0 ]
  • [ 36871-55-3 ]
  • 11
  • [ 6603-24-3 ]
  • [ 36871-55-3 ]
  • 12
  • [ 53581-86-5 ]
  • [ 925-90-6 ]
  • [ 36871-55-3 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; at 20℃; for 1h; 4-Chloro-2-methoxy-benzaldehyde (0.54 g, 3.2 mmol) in 10 ML OF THF was treated with 3.0 M EtMgBr (2 mL, 6.0 mmol) at room temperature. The solution was stirred for 1 hour and quenched with MeOH. The solution was poured into water, treated 10 mL of 10% HCI, extracted with EtOAc several times. The combined organic layers were washed brine, dried (MGS04), filtered, and concentrated. The residue was diluted with CH2CI2, treated with PCC (1.33 g, 6.4 mmol) for 2 hours. The reaction mixture was filtered through a pack of silica gel to give 0.42 g of the title compound. MS (DCI) m/e 199 (M+H) +.
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