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[ CAS No. 343880-24-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 343880-24-0
Chemical Structure| 343880-24-0
Chemical Structure| 343880-24-0
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Quality Control of [ 343880-24-0 ]

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Product Details of [ 343880-24-0 ]

CAS No. :343880-24-0 MDL No. :MFCD08060493
Formula : C10H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :UBICBXUVKYZJTD-UHFFFAOYSA-N
M.W : 180.20 Pubchem ID :22988428
Synonyms :

Calculated chemistry of [ 343880-24-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.84
TPSA : 46.53 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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 1.15
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 1.41
Log Po/w (SILICOS-IT) : 1.91
Consensus Log Po/w : 1.48

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -1.76
Solubility : 3.14 mg/ml ; 0.0174 mol/l
Class : Very soluble
Log S (Ali) : -1.72
Solubility : 3.42 mg/ml ; 0.019 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.354 mg/ml ; 0.00196 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 343880-24-0 ]

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 [ 343880-24-0 ]

* 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.

  • Downstream synthetic route of [ 343880-24-0 ]

[ 343880-24-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 13737-36-5 ]
  • [ 343880-24-0 ]
YieldReaction ConditionsOperation in experiment
With sodium methylate; In methanol; water; (a) [4-(Methoxymethyl)phenyl]acetic acid <strong>[13737-36-5]4-(Bromomethyl)phenylacetic acid</strong> (4.85 g, 21.17 mmole), sodium methoxide (30% in methanol, ~12 ml, ~65 mmole)) and methanol (30 ml) were mixed and refluxed over night. The reaction mixture was allowed to cool down and was then acidified with HCL (1M). Methanol was evaporated. Water was added and the reaction mixture was extracted three times with dichloromethane. The combined organic phases was washed with brine and dried with NA2SO4. Evaporation gave 3.6 g, 94.4%, of the desired product. 1H-NMR (300 MHz, CDCl3): 3.40 (3H, s), 3.65 (2H, s), 4.45 (2H, s), 7.25-7.35 (4H, m), 11.05 (OH, bs)
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