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[ CAS No. 6940-58-5 ] {[proInfo.proName]}

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Chemical Structure| 6940-58-5
Chemical Structure| 6940-58-5
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Product Details of [ 6940-58-5 ]

CAS No. :6940-58-5 MDL No. :MFCD00020546
Formula : C8H12O6 Boiling Point : -
Linear Structure Formula :- InChI Key :ROTJZTYLACIJIG-UHFFFAOYSA-N
M.W : 204.18 Pubchem ID :96220
Synonyms :

Calculated chemistry of [ 6940-58-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.62
Num. rotatable bonds : 7
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 45.89
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) : -7.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.22
Log Po/w (XLOGP3) : -0.53
Log Po/w (WLOGP) : 0.42
Log Po/w (MLOGP) : 0.01
Log Po/w (SILICOS-IT) : -0.19
Consensus Log Po/w : -0.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.31
Solubility : 100.0 mg/ml ; 0.49 mol/l
Class : Very soluble
Log S (Ali) : -1.35
Solubility : 9.1 mg/ml ; 0.0446 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.33
Solubility : 432.0 mg/ml ; 2.11 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 6940-58-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6940-58-5 ]

* 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 [ 6940-58-5 ]
  • Downstream synthetic route of [ 6940-58-5 ]

[ 6940-58-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 6940-58-5 ]
  • [ 1489-97-0 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1981, vol. <B> 20, # 4, p. 339 - 340
  • 2
  • [ 6940-58-5 ]
  • [ 6297-22-9 ]
Reference: [1] Journal of the Chemical Society, 1904, vol. 85, p. 422
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