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[ CAS No. 52159-64-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 52159-64-5
Chemical Structure| 52159-64-5
Chemical Structure| 52159-64-5
Structure of 52159-64-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 52159-64-5 ]

CAS No. :52159-64-5 MDL No. :MFCD24714020
Formula : C11H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :TZJOTDHMGVBGRS-UHFFFAOYSA-N
M.W : 194.23 Pubchem ID :18469877
Synonyms :

Calculated chemistry of [ 52159-64-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.32
TPSA : 46.53 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) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : 3.1
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 2.23
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 2.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.149 mg/ml ; 0.000765 mol/l
Class : Soluble
Log S (Ali) : -3.75
Solubility : 0.0349 mg/ml ; 0.00018 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.73
Solubility : 0.366 mg/ml ; 0.00188 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 52159-64-5 ]

Signal Word:Warning Class:
Precautionary Statements:P270-P271-P280-P261-P264-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 52159-64-5 ]

* 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 [ 52159-64-5 ]

[ 52159-64-5 ] Synthesis Path-Downstream   1~19

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  • [ 67-63-0 ]
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  • 6
  • [ 67-56-1 ]
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YieldReaction ConditionsOperation in experiment
With sulfuric acid; at 45 - 60℃; for 36.0h; To a solution of 2-hydroxy-3-isopropylbenzoic acid (4.5 g, 25 mmol) in MeOH (75 mL) is added 10 drops of sulfuric acid and the mixture is heated in an oil bath at 45 0C for 18 h. <n="85"/>Extra sulfuric acid (10 drops) is added and the mixture is heated again at 60 0C for 18 h. Solvent is evaporated under reduced pressure and the residue is dissolved in EtOAc. The organic phase is then washed with saturated NaHCO3 (4x), water (1x) and brine and is dried with Na2SO4 and MgSO4, and concentrated. The residue is purified by flash column chromatography to give the title compound as an oil.
  • 7
  • [ 607-85-2 ]
  • [ 7637-07-2 ]
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  • [ 119-36-8 ]
  • 8
  • [ 358-23-6 ]
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  • [ 378231-16-4 ]
  • 9
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  • [ 165803-52-1 ]
  • 10
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  • 2-(3-hydroxy-propyl)-3-isopropyl-benzoic acid methyl ester [ No CAS ]
  • 11
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  • [ 272130-50-4 ]
  • 12
  • [ 52159-64-5 ]
  • 2-[3-(8-hydroxy-7,8-dihydro-6<i>H</i>-imidazo[4,5-<i>d</i>][1,3]diazepin-3-yl)-propyl]-3-isopropyl-benzoic acid [ No CAS ]
  • 13
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  • [ 165801-84-3 ]
  • 14
  • [ 52159-64-5 ]
  • 3-isopropyl-2-[3-(8-oxo-7,8-dihydro-6<i>H</i>-imidazo[4,5-<i>d</i>][1,3]diazepin-3-yl)-propyl]-benzoic acid methyl ester [ No CAS ]
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