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[ CAS No. 50595-15-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 50595-15-8
Chemical Structure| 50595-15-8
Chemical Structure| 50595-15-8
Structure of 50595-15-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 50595-15-8 ]

CAS No. :50595-15-8 MDL No. :MFCD03452739
Formula : C6H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :WINGEFIITRDOLJ-UHFFFAOYSA-N
M.W : 132.16 Pubchem ID :11815394
Synonyms :

Calculated chemistry of [ 50595-15-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.44
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) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 0.45
Log Po/w (WLOGP) : 0.32
Log Po/w (MLOGP) : 0.39
Log Po/w (SILICOS-IT) : 0.25
Consensus Log Po/w : 0.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.74
Solubility : 23.8 mg/ml ; 0.18 mol/l
Class : Very soluble
Log S (Ali) : -1.0
Solubility : 13.4 mg/ml ; 0.101 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.57
Solubility : 35.2 mg/ml ; 0.267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 50595-15-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 50595-15-8 ]

* 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 [ 50595-15-8 ]
  • Downstream synthetic route of [ 50595-15-8 ]

[ 50595-15-8 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 5292-43-3 ]
  • [ 50595-15-8 ]
Reference: [1] Journal of Organic Chemistry, 1964, vol. 29, p. 2820 - 2824
[2] Journal of the American Chemical Society, 2004, vol. 126, # 13, p. 4088 - 4089
[3] Tetrahedron, 1992, vol. 48, # 40, p. 8601 - 8614
[4] Justus Liebigs Annalen der Chemie, 1976, p. 882 - 890
  • 2
  • [ 145641-58-3 ]
  • [ 50595-15-8 ]
Reference: [1] Tetrahedron, 1992, vol. 48, # 40, p. 8601 - 8614
[2] Journal of the American Chemical Society, 2004, vol. 126, # 13, p. 4088 - 4089
  • 3
  • [ 5292-43-3 ]
  • [ 50595-15-8 ]
  • [ 18598-93-1 ]
Reference: [1] Organic Letters, 2002, vol. 4, # 6, p. 965 - 968
  • 4
  • [ 59854-04-5 ]
  • [ 50595-15-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1976, p. 882 - 890
[2] Roczniki Chemii, 1969, vol. 43, # 7-8, p. 1419 - 1426
[3] Bulletin of the Chemical Society of Japan, 1978, vol. 51, # 3, p. 869 - 871
  • 5
  • [ 107-59-5 ]
  • [ 50595-15-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1976, p. 882 - 890
  • 6
  • [ 6456-74-2 ]
  • [ 50595-15-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1962, vol. 660, p. 54 - 59
  • 7
  • [ 6297-93-4 ]
  • [ 50595-15-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1962, vol. 660, p. 54 - 59
  • 8
  • [ 35059-50-8 ]
  • [ 50595-15-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1962, vol. 660, p. 54 - 59
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