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[ CAS No. 115-22-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 115-22-0
Chemical Structure| 115-22-0
Chemical Structure| 115-22-0
Structure of 115-22-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 115-22-0 ]

CAS No. :115-22-0 MDL No. :MFCD00004460
Formula : C5H10O2 Boiling Point : -
Linear Structure Formula :CH3COC(CH3)2OH InChI Key :-
M.W : 102.13 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 115-22-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 27.55
TPSA : 37.3 Ų

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) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : -0.12
Log Po/w (WLOGP) : 0.35
Log Po/w (MLOGP) : 0.08
Log Po/w (SILICOS-IT) : 0.2
Consensus Log Po/w : 0.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.33
Solubility : 47.6 mg/ml ; 0.466 mol/l
Class : Very soluble
Log S (Ali) : -0.21
Solubility : 63.0 mg/ml ; 0.617 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.39
Solubility : 41.8 mg/ml ; 0.409 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 115-22-0 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:1224
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 115-22-0 ]

* 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.

  • Upstream synthesis route of [ 115-22-0 ]
  • Downstream synthetic route of [ 115-22-0 ]

[ 115-22-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 115-22-0 ]
  • [ 37719-02-1 ]
Reference: [1] Patent: WO2011/144585, 2011, A1,
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