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[ CAS No. 80-59-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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| 80-59-1
Chemical Structure| 80-59-1
Structure of 80-59-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 80-59-1 ]

Related Doc. of [ 80-59-1 ]

Alternatived Products of [ 80-59-1 ]
Product Citations

Product Details of [ 80-59-1 ]

CAS No. :80-59-1 MDL No. :MFCD00066864
Formula : C5H8O2 Boiling Point : -
Linear Structure Formula :HO2CC(CH3)CHCH3 InChI Key :UIERETOOQGIECD-ONEGZZNKSA-N
M.W : 100.12 Pubchem ID :125468
Synonyms :
Chemical Name :(E)-2-Methylbut-2-enoic acid

Calculated chemistry of [ 80-59-1 ]      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) : 1.14
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 : 0.83

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 [ 80-59-1 ]

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:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 80-59-1 ]

* 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 [ 80-59-1 ]

[ 80-59-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 80-59-1 ]
  • [ 74-88-4 ]
  • [ 10276-09-2 ]
  • [ 16957-70-3 ]
  • 2
  • [ 80-59-1 ]
  • [ 3386-35-4 ]
  • 2-Methyl-2-octyl-3-butenoic acid [ No CAS ]
  • 3
  • [ 80-59-1 ]
  • [ 619-60-3 ]
  • 4-(dimethylamino)phenyl (E)-2-methylbut-2-enoate [ No CAS ]
  • 4
  • [ 80-59-1 ]
  • [ 619-60-3 ]
  • 4-(dimethylamino)phenyl (E)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoate [ No CAS ]
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