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[ CAS No. 59278-00-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 59278-00-1
Chemical Structure| 59278-00-1
Structure of 59278-00-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 59278-00-1 ]

CAS No. :59278-00-1 MDL No. :MFCD09031327
Formula : C7H12O5 Boiling Point : -
Linear Structure Formula :- InChI Key :XFEQOLXBMLXKDE-UHFFFAOYSA-N
M.W : 176.17 Pubchem ID :100999
Synonyms :

Calculated chemistry of [ 59278-00-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.42
TPSA : 61.83 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) : -7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : -0.04
Log Po/w (WLOGP) : 0.09
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : 0.4
Consensus Log Po/w : 0.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.45
Solubility : 63.2 mg/ml ; 0.359 mol/l
Class : Very soluble
Log S (Ali) : -0.81
Solubility : 27.4 mg/ml ; 0.156 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.98
Solubility : 18.2 mg/ml ; 0.104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.44

Safety of [ 59278-00-1 ]

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 [ 59278-00-1 ]

* 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 [ 59278-00-1 ]
  • Downstream synthetic route of [ 59278-00-1 ]

[ 59278-00-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 646-06-0 ]
  • [ 108-24-7 ]
  • [ 59278-00-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1981, vol. 24, # 10, p. 1177 - 1181
[2] Synthesis, 2011, # 4, p. 603 - 610
[3] Patent: DE965696, 1951, ,
[4] Nucleosides and Nucleotides, 1995, vol. 14, # 3-5, p. 337 - 340
[5] Collection of Czechoslovak Chemical Communications, 2006, vol. 71, # 6, p. 804 - 819
[6] European Journal of Medicinal Chemistry, 2012, vol. 54, p. 159 - 174
  • 2
  • [ 646-06-0 ]
  • [ 506-96-7 ]
  • [ 59278-00-1 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1988, vol. 36, # 3, p. 1153 - 1157
  • 3
  • [ 646-06-0 ]
  • [ 506-96-7 ]
  • [ 127-09-3 ]
  • [ 59278-00-1 ]
Reference: [1] European Journal of Pharmaceutical Sciences, 2002, vol. 16, # 1-2, p. 1 - 13
  • 4
  • [ 17495-10-2 ]
  • [ 59278-00-1 ]
Reference: [1] Patent: US5831092, 1998, A,
  • 5
  • [ 646-06-0 ]
  • [ 7664-93-9 ]
  • [ 127-09-3 ]
  • [ 108-24-7 ]
  • [ 111-55-7 ]
  • [ 59278-00-1 ]
  • [ 90114-17-3 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 735
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