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[ CAS No. 2987-17-9 ] {[proInfo.proName]}

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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 2987-17-9
Chemical Structure| 2987-17-9
Structure of 2987-17-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2987-17-9 ]

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Product Details of [ 2987-17-9 ]

CAS No. :2987-17-9 MDL No. :MFCD03789631
Formula : C5H8O Boiling Point : -
Linear Structure Formula :- InChI Key :INVYSLWXPIEDIQ-UHFFFAOYSA-N
M.W : 84.12 Pubchem ID :12431621
Synonyms :

Calculated chemistry of [ 2987-17-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 24.24
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) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 0.72
Log Po/w (WLOGP) : 0.99
Log Po/w (MLOGP) : 0.62
Log Po/w (SILICOS-IT) : 1.58
Consensus Log Po/w : 1.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.75
Solubility : 15.0 mg/ml ; 0.178 mol/l
Class : Very soluble
Log S (Ali) : -0.66
Solubility : 18.5 mg/ml ; 0.22 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.6
Solubility : 21.3 mg/ml ; 0.253 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.16

Safety of [ 2987-17-9 ]

Signal Word:Danger Class:3
Precautionary Statements:P305+P351+P338 UN#:1993
Hazard Statements:H225-H302 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2987-17-9 ]

* 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 [ 2987-17-9 ]

[ 2987-17-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 615-06-5 ]
  • [ 2987-17-9 ]
  • [ 1272564-92-7 ]
  • 2
  • [ 2987-17-9 ]
  • [ 28024-69-3 ]
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