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[ CAS No. 2033-24-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2033-24-1
Chemical Structure| 2033-24-1
Structure of 2033-24-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2033-24-1 ]

CAS No. :2033-24-1 MDL No. :MFCD00006638
Formula : C6H8O4 Boiling Point : No data available
Linear Structure Formula :H2C(C(O)O)2C(CH3)2 InChI Key :GXHFUVWIGNLZSC-UHFFFAOYSA-N
M.W : 144.13 Pubchem ID :16249
Synonyms :

Calculated chemistry of [ 2033-24-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.45
TPSA : 52.6 ?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) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 0.63
Log Po/w (WLOGP) : 0.21
Log Po/w (MLOGP) : 0.26
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 0.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.13
Solubility : 10.7 mg/ml ; 0.074 mol/l
Class : Very soluble
Log S (Ali) : -1.31
Solubility : 7.07 mg/ml ; 0.049 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.99
Solubility : 14.9 mg/ml ; 0.103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 2033-24-1 ]

Signal Word:Danger Class:9
Precautionary Statements:P273-P301+P312+P330-P305+P351+P338-P314 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2033-24-1 ]

* 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 [ 2033-24-1 ]
  • Downstream synthetic route of [ 2033-24-1 ]

[ 2033-24-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 2033-24-1 ]
  • [ 95-54-5 ]
  • [ 156492-30-7 ]
Reference: [1] ChemPlusChem, 2016, vol. 81, # 1, p. 73 - 79
  • 2
  • [ 2033-24-1 ]
  • [ 107-46-0 ]
  • [ 18457-04-0 ]
  • [ 67-64-1 ]
Reference: [1] Tetrahedron Letters, 1989, vol. 30, # 23, p. 3073 - 3076
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