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[ CAS No. 78-19-3 ] {[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| 78-19-3
Chemical Structure| 78-19-3
Structure of 78-19-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 78-19-3 ]

CAS No. :78-19-3 MDL No. :MFCD00006564
Formula : C11H16O4 Boiling Point : -
Linear Structure Formula :- InChI Key :OOXMQACSWCZQLX-UHFFFAOYSA-N
M.W : 212.24 Pubchem ID :66218
Synonyms :

Calculated chemistry of [ 78-19-3 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.64
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.89
TPSA : 36.92 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) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.56
Solubility : 5.85 mg/ml ; 0.0276 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 13.1 mg/ml ; 0.0619 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.21
Solubility : 13.1 mg/ml ; 0.0619 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.33

Safety of [ 78-19-3 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501 UN#:3077
Hazard Statements:H315-H318-H335-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 78-19-3 ]

* 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 [ 78-19-3 ]
  • Downstream synthetic route of [ 78-19-3 ]

[ 78-19-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 115-77-5 ]
  • [ 107-02-8 ]
  • [ 78-19-3 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 52, p. 16664 - 16668[2] Angew. Chem., 2017, vol. 129, p. 16891 - 16895,5
  • 2
  • [ 115-77-5 ]
  • [ 78-19-3 ]
Reference: [1] Angewandte Chemie, 1950, vol. 62, p. 105,111
[2] Patent: DE863945, 1951, ,
[3] Industrial and Engineering Chemistry, 1958, vol. 50, p. 854,858
[4] Patent: US2895962, 1956, ,
[5] Journal of Chemical and Engineering Data, 1959, vol. 4, p. 182,183
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