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[ CAS No. 6920-22-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6920-22-5
Chemical Structure| 6920-22-5
Chemical Structure| 6920-22-5
Structure of 6920-22-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6920-22-5 ]

CAS No. :6920-22-5 MDL No. :MFCD00010737
Formula : C6H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FHKSXSQHXQEMOK-UHFFFAOYSA-N
M.W : 118.17 Pubchem ID :94335
Synonyms :

Calculated chemistry of [ 6920-22-5 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 33.28
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 0.72
Log Po/w (WLOGP) : 0.53
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : 0.61
Consensus Log Po/w : 0.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.76
Solubility : 20.4 mg/ml ; 0.173 mol/l
Class : Very soluble
Log S (Ali) : -1.15
Solubility : 8.4 mg/ml ; 0.0711 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.73
Solubility : 21.9 mg/ml ; 0.185 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 6920-22-5 ]

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

Application In Synthesis of [ 6920-22-5 ]

* 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 [ 6920-22-5 ]
  • Downstream synthetic route of [ 6920-22-5 ]

[ 6920-22-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 6920-22-5 ]
  • [ 638-29-9 ]
Reference: [1] Synthetic Communications, 2007, vol. 37, # 5, p. 865 - 868
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