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[ CAS No. 565-63-9 ] {[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+
Chemical Structure| 565-63-9
Chemical Structure| 565-63-9
Structure of 565-63-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 565-63-9 ]

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Product Citations

Product Details of [ 565-63-9 ]

CAS No. :565-63-9 MDL No. :MFCD00002654
Formula : C5H8O2 Boiling Point : -
Linear Structure Formula :CH3CHC(CH3)COOH InChI Key :UIERETOOQGIECD-ARJAWSKDSA-N
M.W : 100.12 Pubchem ID :643915
Synonyms :
Chemical Name :(Z)-2-Methylbut-2-enoic acid

Calculated chemistry of [ 565-63-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 27.45
TPSA : 37.3 ?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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : 0.19
Consensus Log Po/w : 0.84

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.02
Solubility : 9.6 mg/ml ; 0.0958 mol/l
Class : Very soluble
Log S (Ali) : -1.36
Solubility : 4.35 mg/ml ; 0.0435 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.04
Solubility : 91.5 mg/ml ; 0.914 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 565-63-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405 UN#:3261
Hazard Statements:H314-H290 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 565-63-9 ]

* 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 [ 565-63-9 ]

[ 565-63-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 40000-20-2 ]
  • [ 565-63-9 ]
  • [ 1350890-16-2 ]
  • 2
  • [ 565-63-9 ]
  • [ 932-32-1 ]
  • (E)-N-(2-chlorophenyl)-N,2-dimethylbut-2-enamide [ No CAS ]
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