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[ CAS No. 2568-33-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2568-33-4
Chemical Structure| 2568-33-4
Structure of 2568-33-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2568-33-4 ]

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Product Details of [ 2568-33-4 ]

CAS No. :2568-33-4 MDL No. :MFCD00059655
Formula : C5H12O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XPFCZYUVICHKDS-UHFFFAOYSA-N
M.W : 104.15 Pubchem ID :247470
Synonyms :

Calculated chemistry of [ 2568-33-4 ]      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 : 28.51
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) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : -0.17
Log Po/w (WLOGP) : 0.14
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : 0.04
Consensus Log Po/w : 0.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.25
Solubility : 59.0 mg/ml ; 0.567 mol/l
Class : Very soluble
Log S (Ali) : -0.22
Solubility : 62.1 mg/ml ; 0.596 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.29
Solubility : 53.4 mg/ml ; 0.513 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2568-33-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2568-33-4 ]

* 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 [ 2568-33-4 ]

[ 2568-33-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2568-33-4 ]
  • [ 35979-69-2 ]
  • 2
  • [ 2568-33-4 ]
  • [ 33332-28-4 ]
  • 4-((6-aminopyrazin-2-yl)oxy)-2-methylbutan-2-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
65.3% To a stirred suspension of NaH (0.463 g, 1 1.58 mmol) in 1,4-Dioxane (5.00 mL) under nitrogen at 0C was added a solution of 3-methylbutane-l,3-diol (1.206 g, 1 1.58 mmol) in 1,4-Dioxane (5.00 mL) dropwise during 10 min at 0C. After 10 min added a solution of 6-chloropyrazin-2-amine (1.0 g, 7.72 mmol) in 1,4-Dioxane (10.00 mL) dropwise during 10 min at 0C.The reaction mixture was stirred at 100 C for 16 hr. Progress of the reaction was monitored by TLC. Reaction mixture was poured into ice water and extracted with EtOAc (3X 25 ml), organic solvent was dried over Na2S04 and concentrated under vacuum to get crude. The crude was purified by column chromatography by using silica gel (100-200 mesh) by eluting with 50-70% EtOAc in hexane to get 4-((6-aminopyrazin-2-yl)oxy)-2-methylbutan-2-ol (1.0 g, 5.04 mmol, 65.3 % yield) as brown solid, LCMS (m/z): 199.08 [M+H]+.
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