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[ CAS No. 591-80-0 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 591-80-0
Chemical Structure| 591-80-0
Structure of 591-80-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 591-80-0 ]

CAS No. :591-80-0 MDL No. :MFCD00004408
Formula : C5H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HVAMZGADVCBITI-UHFFFAOYSA-N
M.W : 100.12 Pubchem ID :61138
Synonyms :
Allylacetic acid;3-vinylpropionic acid;4-penten-1-oic acid

Calculated chemistry of [ 591-80-0 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.4
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 27.45
TPSA : 37.3 Ų

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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 0.83
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : 0.51
Consensus Log Po/w : 0.88

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -0.79
Solubility : 16.4 mg/ml ; 0.164 mol/l
Class : Very soluble
Log S (Ali) : -1.2
Solubility : 6.38 mg/ml ; 0.0637 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.43
Solubility : 37.2 mg/ml ; 0.372 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 591-80-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:1760
Hazard Statements:H227-H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 591-80-0 ]

* 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 [ 591-80-0 ]
  • Downstream synthetic route of [ 591-80-0 ]

[ 591-80-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 591-80-0 ]
  • [ 62400-75-3 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 17, p. 4006 - 4014
  • 2
  • [ 123-91-1 ]
  • [ 109-64-8 ]
  • [ 75-05-8 ]
  • [ 591-80-0 ]
  • [ 5414-21-1 ]
  • [ 646-20-8 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1949, p. 472
  • 3
  • [ 60-29-7 ]
  • [ 109-64-8 ]
  • [ 75-05-8 ]
  • [ 591-80-0 ]
  • [ 5414-21-1 ]
  • [ 646-20-8 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1949, p. 472
  • 4
  • [ 591-80-0 ]
  • [ 24211-54-9 ]
Reference: [1] Synthetic Communications, 2015, vol. 45, # 13, p. 1559 - 1565
  • 5
  • [ 591-80-0 ]
  • [ 75-65-0 ]
  • [ 156731-40-7 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 4, p. 888 - 891
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