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[ CAS No. 5669-19-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5669-19-2
Chemical Structure| 5669-19-2
Chemical Structure| 5669-19-2
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Product Details of [ 5669-19-2 ]

CAS No. :5669-19-2 MDL No. :MFCD00854174
Formula : C10H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RYNDYESLUKWOEE-UHFFFAOYSA-N
M.W : 162.19 Pubchem ID :303571
Synonyms :

Calculated chemistry of [ 5669-19-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.1
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.13
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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 2.2
Log Po/w (SILICOS-IT) : 2.07
Consensus Log Po/w : 2.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.47
Solubility : 0.546 mg/ml ; 0.00337 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.301 mg/ml ; 0.00186 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.61
Solubility : 0.397 mg/ml ; 0.00245 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 5669-19-2 ]

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 [ 5669-19-2 ]

* 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 [ 5669-19-2 ]
  • Downstream synthetic route of [ 5669-19-2 ]

[ 5669-19-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 5669-19-2 ]
  • [ 507-09-5 ]
  • [ 91702-98-6 ]
YieldReaction ConditionsOperation in experiment
23.8 g at 30 - 60℃; 16.2 g of 2-benzylacrylic acid and 12.3 ml of thioacetic acid were were charged into a clean and dry R.B.flask and stirred at about 30°C for about 1 hour. The reaction mixture was heated to about 60°C and stirred for about 4 hours.The excess of thioacetic acid was distilled off completely to afford the title compound as residue. Yield: 23.8 g
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 15, p. 2461 - 2476
[2] Journal of Organic Chemistry, 2009, vol. 74, # 9, p. 3389 - 3393
[3] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 20, p. 5614 - 5619
[4] Journal of Medicinal Chemistry, 1992, vol. 35, # 3, p. 602 - 608
[5] Magnetic Resonance in Chemistry, 2000, vol. 38, # 6, p. 468 - 471
[6] Pharmazie, 2006, vol. 61, # 12, p. 994 - 998
[7] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2008, vol. 47, # 1, p. 97 - 105
[8] Patent: US2006/46978, 2006, A1, . Location in patent: Page/Page column 6
[9] Patent: WO2013/98826, 2013, A1, . Location in patent: Page/Page column 10
[10] Journal of Medicinal Chemistry, 2014, vol. 57, # 13, p. 5748 - 5763
  • 2
  • [ 5669-19-2 ]
  • [ 91702-98-6 ]
Reference: [1] Patent: US4263293, 1981, A,
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