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[ CAS No. 14376-79-5 ] {[proInfo.proName]}

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Chemical Structure| 14376-79-5
Chemical Structure| 14376-79-5
Structure of 14376-79-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 14376-79-5 ]

CAS No. :14376-79-5 MDL No. :MFCD00001640
Formula : C10H18O Boiling Point : -
Linear Structure Formula :OC(CH2C(CH3)2)2CH2 InChI Key :OQJMHUOCLRCSED-UHFFFAOYSA-N
M.W : 154.25 Pubchem ID :84399
Synonyms :

Calculated chemistry of [ 14376-79-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.75
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) : -5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 2.6
Log Po/w (WLOGP) : 2.79
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 3.03
Consensus Log Po/w : 2.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.567 mg/ml ; 0.00368 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.381 mg/ml ; 0.00247 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.175 mg/ml ; 0.00113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 14376-79-5 ]

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 [ 14376-79-5 ]

* 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 [ 14376-79-5 ]

[ 14376-79-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 14376-79-5 ]
  • [ 14814-17-6 ]
  • [ 916170-72-4 ]
YieldReaction ConditionsOperation in experiment
78% With titanium tetrachloride; zinc; In tetrahydrofuran; at 20℃; for 5h;Heating / reflux; Step 2: 2-({4-[Phenyl(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl}oxy)ethanol (6)To a stirred suspension of Zn (0.65 g, 9.91 mmol) in THF (10 mL) was added TiCl4 (0.55 mL, 4.95 mmol) dropwise. The mixture was refluxed under nitrogen for 2.5 h. After cooling to room temperature, a solution of 5 (0.30 g, 1.24 mmol) and 3,3,5,5-tetramethylcyclohexanone (0.59 g, 3.71 mmol) in THF (17 mL) was added at once. The reaction mixture was refluxed for another 2.5 h. Following cooling to room temperature, the reaction was quenched with 10% K2CO3 (40 mL). The quenched reaction mixture was filtered through a pad of celite and the pad was washed with EtOAc (100 mL). The filtrate was transferred to a separatory funnel, the layers were separated, and the aqueous layer was extracted with EtOAc (50 mL). The organic extracts were combined, washed with brine, dried (Na2SO4) and concentrated to give a pale yellow oil. The residue was further purified by chromatography on a silica gel column eluted with a gradient from hexanes to 20% EtOAc:hexanes to give 6 as a white solid (0.35 g, 78%). mp 131-132 C. 1H NMR (400 MHz, CD3OD): delta 0.91 (s, 6H), 0.92 (s, 6H), 1.29 (s, 2H), 1.95 (s, 2H), 1.99 (s, 2H), 3.80-3.85 (m, 2H), 4.00-4.05 (m, 2H), 6.85 (d, J=8.8 Hz, 2H), 7.06 (d, J=8.6 Hz, 2H), 7.10-7.20 (m, 3H), 7.20-7.25 (m, 2H). LRMS (ESI): m/z 365 (M+H)+. Anal. Calcd for C25H32O2: C, 82.37; H, 8.85. Found: C, 82.11; H, 9.03.
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