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[ CAS No. 42075-32-1 ] {[proInfo.proName]}

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Chemical Structure| 42075-32-1
Chemical Structure| 42075-32-1
Structure of 42075-32-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 42075-32-1 ]

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Product Details of [ 42075-32-1 ]

CAS No. :42075-32-1 MDL No. :MFCD00063893
Formula : C5H12O2 Boiling Point : No data available
Linear Structure Formula :HOCH(CH3)CH2CH(CH3)OH InChI Key :GTCCGKPBSJZVRZ-RFZPGFLSSA-N
M.W : 104.15 Pubchem ID :2723683
Synonyms :

Calculated chemistry of [ 42075-32-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 28.47
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 0.08
Log Po/w (WLOGP) : 0.14
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : 0.03
Consensus Log Po/w : 0.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.4
Solubility : 41.1 mg/ml ; 0.394 mol/l
Class : Very soluble
Log S (Ali) : -0.48
Solubility : 34.2 mg/ml ; 0.328 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.07
Solubility : 121.0 mg/ml ; 1.16 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 42075-32-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 42075-32-1 ]

* 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 [ 42075-32-1 ]

[ 42075-32-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 132178-78-0 ]
  • [ 42075-32-1 ]
  • (2R,4S)-4-[1,5-Dibromo-6-((1S,3R)-3-hydroxy-1-methyl-butoxy)-naphthalen-2-yloxy]-pentan-2-ol [ No CAS ]
  • 2
  • [ 2033-42-3 ]
  • [ 42075-32-1 ]
  • [ 428509-74-4 ]
  • 3
  • [ 40263-57-8 ]
  • [ 42075-32-1 ]
  • 3,3'-(2S,4S)-pentane-2,4-diylbis(oxy)bis(2-iodopyridine) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0℃; for 28h;Inert atmosphere; Under nitrogen was added to the reaction flask 250mL diol 1 (2.080g, 20mmol), pyridine-2 (9.72 g, 44mmol), triphenylphosphine (12.6g, 48mmol), was added at 0 80mL of tetrahydrofuran was stirred to dissolve. From the pressure-equalizing dropping funnel was added dropwise a solution of DIAD (9.70g, 48mmol) in 20mL of tetrahydrofuranSolution, the addition was complete, the system was orange-red transparent solution. The reaction 28 hours, only a small amount of residual material, the first spin-dry tetrahydrofuran, was added 20mL dissolved in dichloromethane, adding a lot of petroleum ether, to have a large amount of solid precipitation (mostly reduction product of three phenoxy phosphine and DIAD in. If you can not precipitate with a spoon scraping the sides of the bottle repeatedly), when the suction (filtration the solid was washed several times with petroleum ether, gussets detect whether solid containing the desired product, if there are more products, then the solid was recrystallized again), the mother liquor recovered spin dry column chromatography to obtain an oily liquid - compound 3.
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