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[ CAS No. 142-45-0 ] {[proInfo.proName]}

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Chemical Structure| 142-45-0
Chemical Structure| 142-45-0
Structure of 142-45-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 142-45-0 ]

CAS No. :142-45-0 MDL No. :MFCD00004362
Formula : C4H2O4 Boiling Point : -
Linear Structure Formula :C2(CO2H)2 InChI Key :YTIVTFGABIZHHX-UHFFFAOYSA-N
M.W : 114.06 Pubchem ID :371
Synonyms :

Calculated chemistry of [ 142-45-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 23.05
TPSA : 74.6 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.23
Log Po/w (XLOGP3) : 0.14
Log Po/w (WLOGP) : -0.76
Log Po/w (MLOGP) : -0.64
Log Po/w (SILICOS-IT) : -0.95
Consensus Log Po/w : -0.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.64
Solubility : 26.4 mg/ml ; 0.232 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 6.22 mg/ml ; 0.0546 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 1.35
Solubility : 2540.0 mg/ml ; 22.2 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 142-45-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P301+P310-P305+P351+P338 UN#:2811
Hazard Statements:H301-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 142-45-0 ]

* 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.

  • Downstream synthetic route of [ 142-45-0 ]

[ 142-45-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 18297-63-7 ]
  • [ 142-45-0 ]
  • [ 76734-92-4 ]
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