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[ CAS No. 1193-18-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1193-18-6
Chemical Structure| 1193-18-6
Structure of 1193-18-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1193-18-6 ]

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Product Details of [ 1193-18-6 ]

CAS No. :1193-18-6 MDL No. :MFCD00001581
Formula : C7H10O Boiling Point : -
Linear Structure Formula :- InChI Key :IITQJMYAYSNIMI-UHFFFAOYSA-N
M.W : 110.15 Pubchem ID :14511
Synonyms :

Calculated chemistry of [ 1193-18-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.38
TPSA : 17.07 ?2

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) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 0.81
Log Po/w (WLOGP) : 1.69
Log Po/w (MLOGP) : 1.24
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.03
Solubility : 10.2 mg/ml ; 0.0926 mol/l
Class : Very soluble
Log S (Ali) : -0.75
Solubility : 19.6 mg/ml ; 0.178 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.51
Solubility : 3.4 mg/ml ; 0.0308 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.44

Safety of [ 1193-18-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P264-P270-P280-P301+P312+P330-P370+P378-P403+P235-P501 UN#:N/A
Hazard Statements:H227-H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1193-18-6 ]

* 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.

  • Downstream synthetic route of [ 1193-18-6 ]

[ 1193-18-6 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 1193-18-6 ]
  • [ 17642-18-1 ]
  • [ 61111-42-0 ]
  • 2
  • [ 1193-18-6 ]
  • [ 399-25-7 ]
  • C15H16FNO3 [ No CAS ]
  • 3
  • [ 1193-18-6 ]
  • [ 108-44-1 ]
  • [ 626-13-1 ]
  • 4
  • [ 1193-18-6 ]
  • [ 18207-47-1 ]
  • (R)-3-(3,3,3-trifluoro-2-(furan-2-yl)-2-hydroxypropyl)cyclohex-2-en-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
86% With C24H22N2O2S; benzoic acid; In diethyl ether; at 20℃; General procedure: To a stirred solution of trifluoromethyl ketone 2 (0.3 mmol, 3.0 equiv.), 3-methyl2-cyclohexen-1-one 1a (0.1 mmol, 1.0 equiv.) and benzoic acid (0.05 mmol, 0.5 equiv.) in ether(1 mL), catalyst 12 was added (0.02 mmol, 20 mol %), then the resulting mixture was stirred atroom temperature until the disappearance of the starting material (monitored by TLC). Themixture was directly purified by column chromatography on silica gel (hexane/EtOAc = 15:1 to10:1) to afford the desired product 3.
  • 5
  • [ 1193-18-6 ]
  • [ 18207-47-1 ]
  • 3-(3,3,3-trifluoro-2-(furan-2-yl)-2-hydroxypropyl)cyclohex-2-en-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1,8-diazabicyclo[5.4.0]undec-7-ene; benzoic acid; In diethyl ether; at 20℃; General procedure: To a stirred solution of trifluoromethyl ketone 2 (0.3 mmol, 3.0 equiv.), 3-methyl2-cyclohexen-1-one 1a (0.1 mmol, 1.0 equiv.) and benzoic acid (0.05 mmol, 0.5 equiv.) in ether(1 mL), catalyst 12 was added (0.02 mmol, 20 mol %), then the resulting mixture was stirred atroom temperature until the disappearance of the starting material (monitored by TLC). Themixture was directly purified by column chromatography on silica gel (hexane/EtOAc = 15:1 to10:1) to afford the desired product 3.
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