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[ CAS No. 4170-90-5 ] {[proInfo.proName]}

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Chemical Structure| 4170-90-5
Chemical Structure| 4170-90-5
Structure of 4170-90-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4170-90-5 ]

CAS No. :4170-90-5 MDL No. :MFCD00014422
Formula : C10H14O Boiling Point : -
Linear Structure Formula :(CH3)3C6H2CH2OH InChI Key :LODDFDHPSIYCTK-UHFFFAOYSA-N
M.W : 150.22 Pubchem ID :20139
Synonyms :

Calculated chemistry of [ 4170-90-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.47
TPSA : 20.23 ?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) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 3.09
Consensus Log Po/w : 2.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.532 mg/ml ; 0.00354 mol/l
Class : Soluble
Log S (Ali) : -2.19
Solubility : 0.978 mg/ml ; 0.00651 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.37
Solubility : 0.0641 mg/ml ; 0.000427 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 4170-90-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4170-90-5 ]

* 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 [ 4170-90-5 ]

[ 4170-90-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 4170-90-5 ]
  • [ 4761-00-6 ]
YieldReaction ConditionsOperation in experiment
93% With Oxalyl bromide; In dichloromethane; at 20℃;Reflux; General procedure: To 16 (0.6 g, 0.6 mmol) was added dichloromethane (5 mL) in a round-bottom flask. After 10 min, oxalyl chlorideor oxalyl bromide was added (0.6 mmol). The reaction mixture was magnetically stirred at room temperature. Uponcessation of gas evolution, 4 was added (0.5 mmol), and the reaction mixture was heated to reflux. After thereaction was complete according to TLC analysis, the mixture was cooled to room temperature and filtered. Thesolid on the funnel was washed with dichloromethane (3 × 10 mL), and the filtrate was concentrated under reducedpressure to afford the desired product 5 in an essentially pure state based on 1H and 13C NMR spectroscopicanalyses.
78% With phosphorus tribromide; In tetrahydrofuran; at 0 - 20℃; for 2h;Inert atmosphere; To acooled (ice water) solution of 998 mg of 2,4,6-trimethylbenzylalcohol (6.6 mmol) in 45 cm3 of THF in dry-argonflushed100-cm3 flask, 0.25 cm3 of PBr3 (2.6 mmol) was added slowly. The reaction mixture was stirred at 20 C for2 h, quenched by addition of 20 cm3 of water, extractedwith 3 9 60 cm3 of DCM, dried over MgSO4, filtered, andconcentrated under reduced pressure. Column chromatographyof the residue on silica gel (gradient hexanes ? 20/1hexanes/EtOAc) provided 1103 mg (78%) of the titlecompound as a colorless solid. The recorded analytical data(SI) were in agreement with the published data
  • 2
  • [ 4170-90-5 ]
  • [ 4761-00-6 ]
  • [ 4709-84-6 ]
  • 3
  • [ 4761-00-6 ]
  • alcoholic NaOH-solution [ No CAS ]
  • [ 4170-90-5 ]
  • 4
  • [ 4761-00-6 ]
  • [ 487-68-3 ]
  • [ 4170-90-5 ]
  • [ 4674-23-1 ]
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