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[ CAS No. 143355-56-0 ] {[proInfo.proName]}

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Chemical Structure| 143355-56-0
Chemical Structure| 143355-56-0
Structure of 143355-56-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 143355-56-0 ]

CAS No. :143355-56-0 MDL No. :MFCD00059082
Formula : C12H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :UDAQUPSJOGVPIX-UHFFFAOYSA-N
M.W : 218.21 Pubchem ID :608330
Synonyms :

Calculated chemistry of [ 143355-56-0 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 59.42
TPSA : 66.76 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) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 1.72
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.0818 mg/ml ; 0.000375 mol/l
Class : Soluble
Log S (Ali) : -4.09
Solubility : 0.0179 mg/ml ; 0.0000818 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.215 mg/ml ; 0.000984 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.17

Safety of [ 143355-56-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 143355-56-0 ]

* 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 [ 143355-56-0 ]
  • Downstream synthetic route of [ 143355-56-0 ]

[ 143355-56-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 83511-07-3 ]
  • [ 143355-56-0 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 18, p. 597
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 18, p. 597
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