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[ CAS No. 112-12-9 ] {[proInfo.proName]}

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Chemical Structure| 112-12-9
Chemical Structure| 112-12-9
Structure of 112-12-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 112-12-9 ]

CAS No. :112-12-9 MDL No. :MFCD00009583
Formula : C11H22O Boiling Point : -
Linear Structure Formula :C9H19C(O)CH3 InChI Key :KYWIYKKSMDLRDC-UHFFFAOYSA-N
M.W : 170.29 Pubchem ID :8163
Synonyms :
Methylnonylketone;IBI-246

Calculated chemistry of [ 112-12-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 8
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.19
TPSA : 17.07 ?2

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) : -4.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.01
Log Po/w (XLOGP3) : 4.09
Log Po/w (WLOGP) : 3.72
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 3.61
Consensus Log Po/w : 3.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.194 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (Ali) : -4.15
Solubility : 0.0119 mg/ml ; 0.0000702 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0249 mg/ml ; 0.000146 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 1.72

Safety of [ 112-12-9 ]

Signal Word:Danger Class:9
Precautionary Statements:P210-P280-P370+P378-P403+P235-P501 UN#:3082
Hazard Statements:H227-H410-H372 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 112-12-9 ]

* 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 [ 112-12-9 ]

[ 112-12-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 67342-99-8 ]
  • [ 112-12-9 ]
  • 2
  • [ 112-12-9 ]
  • [ 541-41-3 ]
  • [ 67342-99-8 ]
  • 3
  • [ 112-12-9 ]
  • [ 105-58-8 ]
  • [ 67342-99-8 ]
  • 4
  • [ 300374-83-8 ]
  • [ 112-12-9 ]
  • 1,1,1-trifluoro-2-hydroxy-2-(3,4-diemethoxyphenyl)tridecan-4-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% A solution of 5 undecan-2-one (306 mg, 1.8 mmol) in 6 THF (8 mL) was cooled to -78 C. , then 7 LDA (2M solution in THF, 1.05 mL, 2.1 mmol) was added slowly. The mixture was stirred at -78 C. for 45 mins. A solution of 8 <strong>[300374-83-8]2,2,2-trifluoro-1-(3,4-dimethoxyphenyl)ethanone</strong> (234 mg, 1.0 mmol) in THF (2 mL) was added slowly. After stirred at -78 C. for 4 hrs, the mixture was warmed to RT for 30 mins. 20 mL of Sat'd aq. NH4Cl was added. This mixture was extracted with diethyl ether (30 ml) twice. The combined ether layer was washed with brine (20 mL), dried over Na2SO4 and concentrated under vacuum. The residue was purified by ISCO flash column (0-10% 9 ethyl acetate/hexanes to afford 10 title compound 404 mg (100%). LC/MS: Rf=6.88 min, purity>95%, (M+H)+=404.68. 1H NMR (300 MHz, CDCl3) δ 7.13-7.22 (m, 1H), 6.91-7.05 (m, 1H), 6.83 (d, J=8.50 Hz, 1H), 3.85 (s, 3H), 3.86 (s, 3H), 3.05-3.36 (m, 2H), 2.28-2.58 (m, 2H), 1.40-1.61 (m, 2H), 1.22 (br. s., 12H), 0.86 (t. J=6.45 Hz, 3H)
35 mg To a solution of undecan-2-one (306 mg, 1.8 mmol) in THF(8 mL) at 78 C, LDA (2 M solution in THF, 1.1 mL, 2.2 mmol) wasadded slowly. The mixture was stirred at 78 C for 45 min. Next, asolution of <strong>[300374-83-8]2,2,2-trifluoro-1-(3,4-dimethoxyphenyl)ethanone</strong>(234 mg, 1.0 mmol) in THF (0.5 mL) was added slowly. The solutionwas stirred at 78 C for 3 h 40 mL of saturated NH4Cl was addedand the mixture was extracted from 20 mL of diethyl ether twice.The ether layers were combined and washed with 20 mL of brine,dried over Na2SO4 and concentrated by rotary evaporation. Theresidue was purified by silica chromatography with 0e10% ethylacetate/hexanes. The residue was re-suspended in toluene (4 mL),mixed with pTsOH (48 mg, 0.25 mmol), and heated at 125 C for 1 h.After completion, the mixture was concentrated by rotary evaporationand purified by silica with 0e10% ethyl acetate/hexanes togive the title compound. Yield 35 mg, 0.095 mmol (9.5%). LC/MS:Rf 8.42 min. Purity >95%. 1H NMR (300 MHz, CHLOROFORM-d):d 7.32 (s, J 3.51 Hz, 1H), 7.26 (s, J 3.04 Hz, 1H), 6.98 (s, J 3.30 Hz,1H), 6.66e6.72 (m, 1H), 6.50 (s, 1H), 3.94 (d, J 2.93 Hz, 6H), 2.77(d, J 7.62 Hz, 2H), 1.65 (d, J 7.62 Hz, 3H), 1.23e1.47 (m, 11H),0.83e0.93 (m, 3H), 0.00 (s, 1H). m/z 391.1855 [M Na].
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