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[ CAS No. 20577-61-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 20577-61-1
Chemical Structure| 20577-61-1
Chemical Structure| 20577-61-1
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Product Details of [ 20577-61-1 ]

CAS No. :20577-61-1 MDL No. :MFCD00043638
Formula : C6H8O4 Boiling Point : -
Linear Structure Formula :CH3C(O)CH2C(O)C(O)OCH3 InChI Key :OMHOEQINEXASKE-UHFFFAOYSA-N
M.W : 144.13 Pubchem ID :88600
Synonyms :

Calculated chemistry of [ 20577-61-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.64
TPSA : 60.44 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) : -7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.16
Log Po/w (XLOGP3) : -0.15
Log Po/w (WLOGP) : -0.29
Log Po/w (MLOGP) : -0.66
Log Po/w (SILICOS-IT) : 0.38
Consensus Log Po/w : 0.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.38
Solubility : 60.8 mg/ml ; 0.422 mol/l
Class : Very soluble
Log S (Ali) : -0.66
Solubility : 31.2 mg/ml ; 0.216 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.62
Solubility : 34.4 mg/ml ; 0.239 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 20577-61-1 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 20577-61-1 ]

* 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 [ 20577-61-1 ]
  • Downstream synthetic route of [ 20577-61-1 ]

[ 20577-61-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 20577-61-1 ]
  • [ 25016-17-5 ]
Reference: [1] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2009, vol. 72, # 1, p. 198 - 203
[2] Journal of Medicinal Chemistry, 1997, vol. 40, # 17, p. 2706 - 2725
[3] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 16, p. 3716 - 3722
  • 2
  • [ 20577-61-1 ]
  • [ 3405-77-4 ]
  • [ 4857-42-5 ]
Reference: [1] Gazzetta Chimica Italiana, 1942, vol. 72, p. 411,422
[2] Journal of the American Pharmaceutical Association (1912-1977), 1953, vol. 42, p. 594,597
  • 3
  • [ 20577-61-1 ]
  • [ 3405-77-4 ]
  • [ 4857-42-5 ]
Reference: [1] Gazzetta Chimica Italiana, 1942, vol. 72, p. 411,422
[2] Journal of the American Pharmaceutical Association (1912-1977), 1953, vol. 42, p. 594,597
  • 4
  • [ 20577-61-1 ]
  • [ 86454-13-9 ]
Reference: [1] Organic Process Research and Development, 2012, vol. 16, # 4, p. 595 - 604
  • 5
  • [ 20577-61-1 ]
  • [ 10250-59-6 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2016, vol. 64, # 51, p. 9586 - 9591
  • 6
  • [ 20577-61-1 ]
  • [ 696-22-0 ]
Reference: [1] Patent: CN105669556, 2016, A,
  • 7
  • [ 20577-61-1 ]
  • [ 850832-54-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 18, p. 8337 - 8352
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