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[ CAS No. 54212-34-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 54212-34-9
Chemical Structure| 54212-34-9
Chemical Structure| 54212-34-9
Structure of 54212-34-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 54212-34-9 ]

CAS No. :54212-34-9 MDL No. :MFCD09744076
Formula : C10H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :BPLNVFZLTMUAEI-UHFFFAOYSA-N
M.W :178.19 Pubchem ID :14530782
Synonyms :

Calculated chemistry of [ 54212-34-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.07
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 0.47
Log Po/w (SILICOS-IT) : 2.39
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 2.11 mg/ml ; 0.0119 mol/l
Class : Very soluble
Log S (Ali) : -1.46
Solubility : 6.18 mg/ml ; 0.0347 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.186 mg/ml ; 0.00104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 54212-34-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 54212-34-9 ]

* 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 [ 54212-34-9 ]
  • Downstream synthetic route of [ 54212-34-9 ]

[ 54212-34-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 54212-35-0 ]
  • [ 54212-34-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2010, vol. 53, # 14, p. 5290 - 5301
  • 2
  • [ 150192-39-5 ]
  • [ 54212-34-9 ]
Reference: [1] Chemical Biology and Drug Design, 2018, vol. 91, # 3, p. 756 - 762
  • 3
  • [ 67-56-1 ]
  • [ 3731-66-6 ]
  • [ 54212-34-9 ]
  • [ 127298-82-2 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1989, vol. 37, # 12, p. 3390 - 3392
[2] Chemical and Pharmaceutical Bulletin, 1989, vol. 37, # 12, p. 3390 - 3392
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