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[ CAS No. 774-55-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 774-55-0
Chemical Structure| 774-55-0
Chemical Structure| 774-55-0
Structure of 774-55-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 774-55-0 ]

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Product Details of [ 774-55-0 ]

CAS No. :774-55-0 MDL No. :MFCD00019710
Formula : C12H14O Boiling Point : -
Linear Structure Formula :- InChI Key :VEPUKHYQNXSSKV-UHFFFAOYSA-N
M.W : 174.24 Pubchem ID :69885
Synonyms :

Calculated chemistry of [ 774-55-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.07
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 2.94
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 3.68
Consensus Log Po/w : 2.86

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.156 mg/ml ; 0.000895 mol/l
Class : Soluble
Log S (Ali) : -2.96
Solubility : 0.191 mg/ml ; 0.0011 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.84
Solubility : 0.0253 mg/ml ; 0.000145 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 774-55-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 774-55-0 ]

* 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 [ 774-55-0 ]
  • Downstream synthetic route of [ 774-55-0 ]

[ 774-55-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 119-64-2 ]
  • [ 108-24-7 ]
  • [ 774-55-0 ]
  • [ 13577-40-7 ]
Reference: [1] Patent: US2588123, 1946, ,
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