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[ CAS No. 606-83-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 606-83-7
Chemical Structure| 606-83-7
Chemical Structure| 606-83-7
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Product Details of [ 606-83-7 ]

CAS No. :606-83-7 MDL No. :MFCD00002717
Formula : C15H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BZQGAPWJKAYCHR-UHFFFAOYSA-N
M.W :226.27 Pubchem ID :64798
Synonyms :

Calculated chemistry of [ 606-83-7 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.28
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 3.3
Log Po/w (WLOGP) : 3.29
Log Po/w (MLOGP) : 3.4
Log Po/w (SILICOS-IT) : 3.33
Consensus Log Po/w : 3.06

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.58
Solubility : 0.0595 mg/ml ; 0.000263 mol/l
Class : Soluble
Log S (Ali) : -3.76
Solubility : 0.0394 mg/ml ; 0.000174 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.75
Solubility : 0.00404 mg/ml ; 0.0000179 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 606-83-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 606-83-7 ]

* 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.

  • Upstream synthesis route of [ 606-83-7 ]
  • Downstream synthetic route of [ 606-83-7 ]

[ 606-83-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 606-83-7 ]
  • [ 841-77-0 ]
  • [ 41332-24-5 ]
YieldReaction ConditionsOperation in experiment
78% With dmap; 1,2-dichloro-ethane In dichloromethane; water; ethyl acetate D.
Synthesis of 1-(4-Benzhydryl-piperazin-1-yl)-3,3-diphenyl-propan-1-one
To a solution of 1-Benzhydryl-piperazine (2.08 mmol) in dry CH2Cl2 (40 ml) was added 3,3-diphenylpropanoic acid (0.472 g, 2.08 mmol) under nitrogen.
To the reaction was added EDC (0.797 g, 4.16 mmol) and DMAP (cat) and the reaction mixture stirred under nitrogen at room temperature overnight.
The reaction was then concentrated under reduced pressure.
The residue dissolved in ethyl acetate: water (10:1) (150 ml).
The organic was washed with water (30 ml, 2*) and 10percent NaOH (30 ml) and dried over MgSO4 and evaporated to dryness.
The resulting residue was purified by column chromatography using hexane: ethyl acetate (3:1) to give title compound in 78percent yield.
78% With dmap; 1,2-dichloro-ethane In dichloromethane; water; ethyl acetate D.
Synthesis of 1-(4-Benzhydryl-piperazin-1-yl)-3,3-diphenyl-propan-1-one
To a solution of 1-Benzhydryl-piperazine (2.08 mmol) in dry CH2Cl2 (40 ml) was added 3,3-diphenylpropanoic acid (0.472 g, 2.08 mmol) under nitrogen.
To the reaction was added EDC (0.797 g, 4.16 mmol) and DMAP (cat) and the reaction mixture stirred under nitrogen at room temperature overnight.
The reaction was then concentrated under reduced pressure.
The residue dissolved in ethyl acetate: water (10:1) (150 ml).
The organic was washed with water (30 ml, 2*) and 10percent NaOH (30 ml) and dried over MgSO4 and evaporated to dryness.
The resulting residue was purified by column chromatography using hexane: ethyl acetate (3:1) to give title compound in 78percent yield.
Reference: [1] Patent: US2004/259866, 2004, A1,
[2] Patent: US6951862, 2005, B2,
[3] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 22, p. 6467 - 6472
[4] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 4, p. 1378 - 1383
  • 2
  • [ 606-83-7 ]
  • [ 138662-63-2 ]
Reference: [1] Tetrahedron Letters, 1992, vol. 33, # 23, p. 3293 - 3296
  • 3
  • [ 606-83-7 ]
  • [ 143060-31-5 ]
Reference: [1] Tetrahedron Letters, 1992, vol. 33, # 23, p. 3293 - 3296
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