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[ CAS No. 569-51-7 ] {[proInfo.proName]}

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Chemical Structure| 569-51-7
Chemical Structure| 569-51-7
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Product Details of [ 569-51-7 ]

CAS No. :569-51-7 MDL No. :MFCD00002468
Formula : C9H6O6 Boiling Point : -
Linear Structure Formula :- InChI Key :UJMDYLWCYJJYMO-UHFFFAOYSA-N
M.W : 210.14 Pubchem ID :11288
Synonyms :

Calculated chemistry of [ 569-51-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 47.32
TPSA : 111.9 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) : 0.03
Log Po/w (XLOGP3) : 0.26
Log Po/w (WLOGP) : 0.78
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 0.07
Consensus Log Po/w : 0.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.4
Solubility : 8.28 mg/ml ; 0.0394 mol/l
Class : Very soluble
Log S (Ali) : -2.17
Solubility : 1.42 mg/ml ; 0.00675 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.53
Solubility : 62.6 mg/ml ; 0.298 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 569-51-7 ]

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

Application In Synthesis of [ 569-51-7 ]

* 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 [ 569-51-7 ]
  • Downstream synthetic route of [ 569-51-7 ]

[ 569-51-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 569-51-7 ]
  • [ 38588-64-6 ]
Reference: [1] Chemistry - A European Journal, 2013, vol. 19, # 2, p. 685 - 690
  • 2
  • [ 569-51-7 ]
  • [ 3807-81-6 ]
Reference: [1] Helvetica Chimica Acta, 1949, vol. 32, p. 1632,1636
[2] Gazzetta Chimica Italiana, 1989, vol. 119, # 8, p. 449 - 452
[3] Patent: US4245119, 1981, A,
[4] Patent: US4087613, 1978, A,
[5] Patent: CN106187741, 2016, A, . Location in patent: Paragraph 0023
  • 3
  • [ 569-51-7 ]
  • [ 37141-01-8 ]
Reference: [1] Gazzetta Chimica Italiana, 1989, vol. 119, # 8, p. 449 - 452
[2] Patent: CN106187741, 2016, A,
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