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[ CAS No. 78086-72-3 ] {[proInfo.proName]}

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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| 78086-72-3
Chemical Structure| 78086-72-3
Structure of 78086-72-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 78086-72-3 ]

CAS No. :78086-72-3 MDL No. :MFCD00077802
Formula : C8H14O4 Boiling Point : -
Linear Structure Formula :- InChI Key :AELKYRWKHKGMAD-NTSWFWBYSA-N
M.W :174.19 Pubchem ID :853434
Synonyms :

Calculated chemistry of [ 78086-72-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.95
TPSA : 44.76 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) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 0.81
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 0.24
Log Po/w (SILICOS-IT) : 0.91
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.3
Solubility : 8.76 mg/ml ; 0.0503 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 8.12 mg/ml ; 0.0466 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.95
Solubility : 19.4 mg/ml ; 0.111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.36

Safety of [ 78086-72-3 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:1993
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 78086-72-3 ]

* 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 [ 78086-72-3 ]
  • Downstream synthetic route of [ 78086-72-3 ]

[ 78086-72-3 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 153800-24-9 ]
  • [ 78086-72-3 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1993, vol. 130, p. 509 - 512
  • 2
  • [ 67844-13-7 ]
  • [ 78086-72-3 ]
Reference: [1] Tetrahedron Letters, 1986, vol. 27, # 9, p. 1079 - 1080
[2] Chemistry Letters, 1981, p. 319 - 322
  • 3
  • [ 37031-29-1 ]
  • [ 78086-72-3 ]
Reference: [1] Chemistry Letters, 1981, p. 319 - 322
[2] Tetrahedron Letters, 1986, vol. 27, # 9, p. 1079 - 1080
  • 4
  • [ 78016-90-7 ]
  • [ 78086-72-3 ]
Reference: [1] Chemistry Letters, 1981, p. 319 - 322
  • 5
  • [ 38410-83-2 ]
  • [ 77-76-9 ]
  • [ 78086-72-3 ]
Reference: [1] Tetrahedron, 2001, vol. 57, # 11, p. 2213 - 2220
  • 6
  • [ 67812-34-4 ]
  • [ 78086-72-3 ]
Reference: [1] Chemistry Letters, 1981, p. 319 - 322
  • 7
  • [ 117406-91-4 ]
  • [ 77-76-9 ]
  • [ 78086-72-3 ]
Reference: [1] Journal of Organic Chemistry, 1985, vol. 50, # 26, p. 5865 - 5867
  • 8
  • [ 67812-33-3 ]
  • [ 78086-72-3 ]
Reference: [1] Tetrahedron Letters, 1986, vol. 27, # 9, p. 1079 - 1080
  • 9
  • [ 114951-10-9 ]
  • [ 78086-72-3 ]
Reference: [1] Helvetica Chimica Acta, 1987, vol. 70, p. 1666 - 1675
  • 10
  • [ 186581-53-3 ]
  • [ 107983-40-4 ]
  • [ 78086-72-3 ]
Reference: [1] Helvetica Chimica Acta, 1987, vol. 70, p. 1666 - 1675
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