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[ CAS No. 1669-33-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1669-33-6
Chemical Structure| 1669-33-6
Chemical Structure| 1669-33-6
Structure of 1669-33-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1669-33-6 ]

CAS No. :1669-33-6 MDL No. :MFCD01095840
Formula : C13H18O Boiling Point : -
Linear Structure Formula :- InChI Key :OGRXDZGVASXMGD-UHFFFAOYSA-N
M.W : 190.28 Pubchem ID :3574919
Synonyms :

Calculated chemistry of [ 1669-33-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 5
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.83
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.89
Log Po/w (XLOGP3) : 3.88
Log Po/w (WLOGP) : 3.76
Log Po/w (MLOGP) : 3.25
Log Po/w (SILICOS-IT) : 4.09
Consensus Log Po/w : 3.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.45
Solubility : 0.0673 mg/ml ; 0.000354 mol/l
Class : Soluble
Log S (Ali) : -3.94
Solubility : 0.0221 mg/ml ; 0.000116 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.74
Solubility : 0.00345 mg/ml ; 0.0000181 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.47

Safety of [ 1669-33-6 ]

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 [ 1669-33-6 ]

* 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 [ 1669-33-6 ]
  • Downstream synthetic route of [ 1669-33-6 ]

[ 1669-33-6 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 122-00-9 ]
  • [ 71-36-3 ]
  • [ 1669-33-6 ]
YieldReaction ConditionsOperation in experiment
52% With chlorocarbonylbis(triphenylphosphine)rhodium(I); potassium hydroxide In 1,4-dioxane at 95℃; for 9 h; General procedure: Ketones (1 mmol), alcohols (1.5 mmol), RhCl(CO)(PPh3)2 (2 molpercent) and bases (2mmol) were added into dioxane (3 mL). The reaction mixture was stirred at 95 forcompletion monitored by TLC. Then the solution was filtered by suction and the solventwas evaporated under reduced pressure. The residue was passed through flash columnchromatography on silica gel to give the pure products.
Reference: [1] ChemSusChem, 2014, vol. 7, # 1, p. 105 - 109
[2] Advanced Synthesis and Catalysis, 2018, vol. 360, # 17, p. 3233 - 3238
[3] Chinese Journal of Chemistry, 2012, vol. 30, # 10, p. 2363 - 2366,4
[4] Journal of Organometallic Chemistry, 2017, vol. 846, p. 40 - 43
[5] Angewandte Chemie - International Edition, 2006, vol. 45, # 23, p. 3819 - 3822
  • 2
  • [ 71434-61-2 ]
  • [ 1669-33-6 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 51, p. 9201 - 9204
  • 3
  • [ 106-38-7 ]
  • [ 66-25-1 ]
  • [ 1669-33-6 ]
Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 32, p. 10510 - 10511
  • 4
  • [ 536-50-5 ]
  • [ 71-36-3 ]
  • [ 1669-33-6 ]
  • [ 71434-61-2 ]
Reference: [1] Organic Letters, 2005, vol. 7, # 18, p. 4017 - 4019
  • 5
  • [ 142-61-0 ]
  • [ 108-88-3 ]
  • [ 1669-33-6 ]
Reference: [1] Journal of pharmaceutical sciences, 1970, vol. 59, # 7, p. 1038 - 1041
[2] Transition Metal Chemistry, 2018, vol. 43, # 4, p. 313 - 322
  • 6
  • [ 180071-98-1 ]
  • [ 1669-33-6 ]
  • [ 21541-97-9 ]
Reference: [1] Journal of the American Chemical Society, 2002, vol. 124, # 43, p. 12670 - 12671
  • 7
  • [ 1418228-44-0 ]
  • [ 693-25-4 ]
  • [ 1669-33-6 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 6, p. 743 - 746
  • 8
  • [ 108-88-3 ]
  • [ 142-62-1 ]
  • [ 1669-33-6 ]
  • [ 88226-72-6 ]
  • [ 35028-08-1 ]
Reference: [1] Journal of Organic Chemistry, 1986, vol. 51, # 11, p. 2128 - 2130
[2] Chemical Communications, 2002, # 21, p. 2508 - 2509
  • 9
  • [ 2051-49-2 ]
  • [ 108-88-3 ]
  • [ 1669-33-6 ]
Reference: [1] Chemistry Letters, 1996, # 9, p. 739 - 740
  • 10
  • [ 693-25-4 ]
  • [ 122334-36-5 ]
  • [ 1669-33-6 ]
Reference: [1] Synthetic Communications, 1999, vol. 29, # 8, p. 1249 - 1255
  • 11
  • [ 142-61-0 ]
  • [ 108-88-3 ]
  • [ 1669-33-6 ]
  • [ 88226-72-6 ]
  • [ 35028-08-1 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1995, vol. 68, # 8, p. 2379 - 2384
  • 12
  • [ 104-87-0 ]
  • [ 1669-33-6 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 6, p. 743 - 746
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