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[ CAS No. 5379-16-8 ] {[proInfo.proName]}

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Chemical Structure| 5379-16-8
Chemical Structure| 5379-16-8
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Product Details of [ 5379-16-8 ]

CAS No. :5379-16-8 MDL No. :MFCD01075693
Formula : C10H12O Boiling Point : -
Linear Structure Formula :- InChI Key :BKIHFZLJJUNKMZ-UHFFFAOYSA-N
M.W : 148.20 Pubchem ID :14921
Synonyms :

Calculated chemistry of [ 5379-16-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.57
TPSA : 17.07 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) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 2.4
Log Po/w (SILICOS-IT) : 3.11
Consensus Log Po/w : 2.52

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.37 mg/ml ; 0.0025 mol/l
Class : Soluble
Log S (Ali) : -2.39
Solubility : 0.604 mg/ml ; 0.00408 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.0483 mg/ml ; 0.000326 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 5379-16-8 ]

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

Application In Synthesis of [ 5379-16-8 ]

* 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 [ 5379-16-8 ]
  • Downstream synthetic route of [ 5379-16-8 ]

[ 5379-16-8 ] Synthesis Path-Upstream   1~21

  • 1
  • [ 108-24-7 ]
  • [ 108-38-3 ]
  • [ 2142-76-9 ]
  • [ 5379-16-8 ]
  • [ 89-74-7 ]
Reference: [1] Journal of Catalysis, 2005, vol. 230, # 2, p. 375 - 383
  • 2
  • [ 5325-04-2 ]
  • [ 5379-16-8 ]
Reference: [1] Organic Letters, 2001, vol. 3, # 17, p. 2769 - 2770
  • 3
  • [ 22445-41-6 ]
  • [ 108-24-7 ]
  • [ 5379-16-8 ]
YieldReaction ConditionsOperation in experiment
1.4g With tris-(dibenzylideneacetone)dipalladium(0); N-ethyl-N,N-diisopropylamine; lithium chloride In N,N-dimethyl-formamide at 100℃; for 7 h; Inert atmosphere To the stirred solution of 1-iodo-3, 5-dimethyl benzene (2.0 g, 8.61 mmol) in 40 mlanhydrous DMF (degassed by argon) was added LiC1 (1,80 g, 43.00 mmol), Pd(dba)3 (98.6mg, 0.11 mmol), EtNPr2 (2.95 ml, 17.23 mmol) and acetic anhydride (2.5 ml). The flask was degassed by argon and the mixture was stirred for 7 h at 100 °C. The reaction was monitoredby TLC and after completion of the reaction, mixture was cooled and then subjected to a standard ether work up to give 1.4 g of the desired product as a liquid and was used for the next step without purification as NIVIR and mass show desired compound has formed.
Reference: [1] Organic Letters, 2003, vol. 5, # 3, p. 289 - 291
[2] Patent: WO2017/9651, 2017, A1, . Location in patent: Page/Page column 57
  • 4
  • [ 201230-82-2 ]
  • [ 594-27-4 ]
  • [ 219667-41-1 ]
  • [ 5379-16-8 ]
Reference: [1] Tetrahedron Letters, 2001, vol. 42, # 2, p. 265 - 266
  • 5
  • [ 75-36-5 ]
  • [ 108-38-3 ]
  • [ 5379-16-8 ]
Reference: [1] Advanced Synthesis and Catalysis, 2004, vol. 346, # 6, p. 599 - 602
[2] Organic Mass Spectrometry, 1993, vol. 28, # 10, p. 1107 - 1110
  • 6
  • [ 556-96-7 ]
  • [ 78191-00-1 ]
  • [ 5379-16-8 ]
Reference: [1] Patent: WO2013/131408, 2013, A1, . Location in patent: Page/Page column 135
  • 7
  • [ 1249159-79-2 ]
  • [ 75-05-8 ]
  • [ 5379-16-8 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 6, p. 3275 - 3284
  • 8
  • [ 74-83-9 ]
  • [ 6613-44-1 ]
  • [ 5379-16-8 ]
Reference: [1] Chemische Berichte, 1985, vol. 118, # 5, p. 1968 - 1982
  • 9
  • [ 108-69-0 ]
  • [ 5379-16-8 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 1362,1366
  • 10
  • [ 108-68-9 ]
  • [ 5379-16-8 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 1362,1366
  • 11
  • [ 917-64-6 ]
  • [ 22445-42-7 ]
  • [ 5379-16-8 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 1362,1366
  • 12
  • [ 108-24-7 ]
  • [ 108-38-3 ]
  • [ 2142-76-9 ]
  • [ 5379-16-8 ]
  • [ 89-74-7 ]
Reference: [1] Journal of Catalysis, 2005, vol. 230, # 2, p. 375 - 383
  • 13
  • [ 499-06-9 ]
  • [ 5379-16-8 ]
Reference: [1] Chemische Berichte, 1985, vol. 118, # 5, p. 1968 - 1982
  • 14
  • [ 1123-09-7 ]
  • [ 5379-16-8 ]
Reference: [1] Synthesis (Germany), 2012, vol. 44, # 15, p. 2441 - 2447
  • 15
  • [ 2142-73-6 ]
  • [ 5379-16-8 ]
  • [ 3637-01-2 ]
Reference: [1] Journal of the Chemical Society, 1944, p. 232,235
  • 16
  • [ 5379-18-0 ]
  • [ 5379-16-8 ]
Reference: [1] Chemische Berichte, 1925, vol. 58, p. 41
  • 17
  • [ 34696-73-6 ]
  • [ 5379-16-8 ]
Reference: [1] Chemische Berichte, 1925, vol. 58, p. 41
  • 18
  • [ 132777-95-8 ]
  • [ 5379-16-8 ]
  • [ 132777-96-9 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 2727
  • 19
  • [ 556-96-7 ]
  • [ 75-36-5 ]
  • [ 5379-16-8 ]
  • [ 89-74-7 ]
Reference: [1] Synlett, 2005, # 14, p. 2167 - 2170
  • 20
  • [ 499-06-9 ]
  • [ 917-54-4 ]
  • [ 5379-16-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1976, p. 1104 - 1111
  • 21
  • [ 7647-01-0 ]
  • [ 5379-16-8 ]
Reference: [1] Chemische Berichte, 1925, vol. 58, p. 48
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