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[ CAS No. 33689-29-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 33689-29-1
Chemical Structure| 33689-29-1
Structure of 33689-29-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 33689-29-1 ]

CAS No. :33689-29-1 MDL No. :MFCD02093884
Formula : C5H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :KPJWVJURYXOHOO-UHFFFAOYSA-N
M.W : 116.12 Pubchem ID :2733178
Synonyms :

Calculated chemistry of [ 33689-29-1 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.52
TPSA : 46.53 Ų

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) : -7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : -0.19
Log Po/w (WLOGP) : -0.38
Log Po/w (MLOGP) : -0.38
Log Po/w (SILICOS-IT) : 0.43
Consensus Log Po/w : 0.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.31
Solubility : 57.1 mg/ml ; 0.492 mol/l
Class : Very soluble
Log S (Ali) : -0.33
Solubility : 54.2 mg/ml ; 0.466 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.15
Solubility : 83.0 mg/ml ; 0.714 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 33689-29-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 33689-29-1 ]

* 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 [ 33689-29-1 ]
  • Downstream synthetic route of [ 33689-29-1 ]

[ 33689-29-1 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 103582-19-0 ]
  • [ 288-13-1 ]
  • [ 33689-29-1 ]
  • [ 15366-34-4 ]
Reference: [1] Heterocycles, 1985, vol. 23, # 10, p. 2619 - 2628
  • 2
  • [ 17994-25-1 ]
  • [ 33689-29-1 ]
Reference: [1] Patent: US5874430, 1999, A,
  • 3
  • [ 67-56-1 ]
  • [ 17994-25-1 ]
  • [ 33689-29-1 ]
Reference: [1] Tetrahedron Letters, 1984, vol. 25, # 12, p. 1269 - 1272
[2] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 5, p. 619 - 622
  • 4
  • [ 33689-28-0 ]
  • [ 124-41-4 ]
  • [ 33689-29-1 ]
Reference: [1] Tetrahedron, 1983, vol. 39, # 14, p. 2421 - 2428
  • 5
  • [ 103582-19-0 ]
  • [ 288-13-1 ]
  • [ 33689-29-1 ]
  • [ 15366-34-4 ]
Reference: [1] Heterocycles, 1985, vol. 23, # 10, p. 2619 - 2628
  • 6
  • [ 186581-53-3 ]
  • [ 17994-25-1 ]
  • [ 33689-29-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1956, vol. 599, p. 81,93
[2] Tetrahedron Letters, 1984, vol. 25, # 38, p. 4195 - 4198
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