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[ CAS No. 22744-12-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 22744-12-3
Chemical Structure| 22744-12-3
Chemical Structure| 22744-12-3
Structure of 22744-12-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 22744-12-3 ]

CAS No. :22744-12-3 MDL No. :MFCD19440718
Formula : C10H10O4 Boiling Point : -
Linear Structure Formula :HOOCCH2C6H4COOCH3 InChI Key :TXZVCDJZNRCDKW-UHFFFAOYSA-N
M.W : 194.18 Pubchem ID :10797879
Synonyms :

Calculated chemistry of [ 22744-12-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.27
TPSA : 63.6 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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 1.47
Consensus Log Po/w : 1.46

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.59 mg/ml ; 0.0082 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.592 mg/ml ; 0.00305 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.26
Solubility : 1.08 mg/ml ; 0.00555 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 22744-12-3 ]

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 [ 22744-12-3 ]

* 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 [ 22744-12-3 ]
  • Downstream synthetic route of [ 22744-12-3 ]

[ 22744-12-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 22744-12-3 ]
  • [ 1429651-50-2 ]
Reference: [1] Patent: WO2013/52110, 2013, A1,
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