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[ CAS No. 30982-08-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 30982-08-2
Chemical Structure| 30982-08-2
Chemical Structure| 30982-08-2
Structure of 30982-08-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 30982-08-2 ]

CAS No. :30982-08-2 MDL No. :MFCD00129934
Formula : C7H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :IMOQCGSCOCUDGV-UHFFFAOYSA-N
M.W : 158.15 Pubchem ID :10313240
Synonyms :

Calculated chemistry of [ 30982-08-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.43
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.86
TPSA : 52.6 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) : -6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 0.4
Log Po/w (WLOGP) : 0.28
Log Po/w (MLOGP) : 0.5
Log Po/w (SILICOS-IT) : 0.61
Consensus Log Po/w : 0.79

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 : 28.6 mg/ml ; 0.181 mol/l
Class : Very soluble
Log S (Ali) : -1.07
Solubility : 13.4 mg/ml ; 0.0849 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.87
Solubility : 21.3 mg/ml ; 0.135 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 30982-08-2 ]

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

Application In Synthesis of [ 30982-08-2 ]

* 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 [ 30982-08-2 ]
  • Downstream synthetic route of [ 30982-08-2 ]

[ 30982-08-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 15484-46-5 ]
  • [ 108-24-7 ]
  • [ 30982-08-2 ]
Reference: [1] Tetrahedron, 1992, vol. 48, # 38, p. 8317 - 8328
[2] Advanced Synthesis and Catalysis, 2010, vol. 352, # 9, p. 1539 - 1553
[3] Patent: EP2415751, 2012, A1, . Location in patent: Page/Page column 63
[4] Chemistry - A European Journal, 2018, vol. 24, # 19, p. 4810 - 4814
[5] Chemistry - A European Journal, 2018, vol. 24, # 32, p. 8076 - 8080
  • 2
  • [ 15484-46-5 ]
  • [ 75-36-5 ]
  • [ 30982-08-2 ]
Reference: [1] Advanced Synthesis and Catalysis, 2018, vol. 360, # 13, p. 2566 - 2570
[2] Advanced Synthesis and Catalysis, 2008, vol. 350, # 10, p. 1610 - 1614
[3] Organic Letters, 2006, vol. 8, # 15, p. 3359 - 3362
  • 3
  • [ 71901-65-0 ]
  • [ 30982-08-2 ]
Reference: [1] Journal of Organic Chemistry, 1979, vol. 44, p. 4741 - 4742
  • 4
  • [ 22262-60-8 ]
  • [ 30982-08-2 ]
Reference: [1] Journal of Organic Chemistry, 1979, vol. 44, p. 4741 - 4742
  • 5
  • [ 71901-66-1 ]
  • [ 64-19-7 ]
  • [ 30982-08-2 ]
Reference: [1] Journal of Organic Chemistry, 1979, vol. 44, p. 4741 - 4742
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