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[ CAS No. 14774-36-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 14774-36-8
Chemical Structure| 14774-36-8
Chemical Structure| 14774-36-8
Structure of 14774-36-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14774-36-8 ]

CAS No. :14774-36-8 MDL No. :MFCD08235011
Formula : C6H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VFTQJKSRDCKVQA-UHFFFAOYSA-N
M.W : 116.16 Pubchem ID :85769
Synonyms :

Calculated chemistry of [ 14774-36-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.09
TPSA : 29.46 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) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 0.14
Log Po/w (WLOGP) : 0.41
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 1.28
Consensus Log Po/w : 0.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.58
Solubility : 30.4 mg/ml ; 0.262 mol/l
Class : Very soluble
Log S (Ali) : -0.32
Solubility : 56.2 mg/ml ; 0.484 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.55
Solubility : 32.5 mg/ml ; 0.28 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.49

Safety of [ 14774-36-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 14774-36-8 ]

* 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 [ 14774-36-8 ]
  • Downstream synthetic route of [ 14774-36-8 ]

[ 14774-36-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 110-87-2 ]
  • [ 50-00-0 ]
  • [ 142-68-7 ]
  • [ 100-72-1 ]
  • [ 14774-36-8 ]
  • [ 19611-45-1 ]
  • [ 77342-93-9 ]
Reference: [1] Transition Metal Chemistry, 2013, vol. 38, # 7, p. 787 - 792
  • 2
  • [ 14774-36-8 ]
  • [ 873397-34-3 ]
Reference: [1] ACS Catalysis, 2018, vol. 8, # 7, p. 6738 - 6744
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