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[ CAS No. 33538-83-9 ] {[proInfo.proName]}

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Chemical Structure| 33538-83-9
Chemical Structure| 33538-83-9
Structure of 33538-83-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 33538-83-9 ]

CAS No. :33538-83-9 MDL No. :MFCD07772908
Formula : C10H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FIMNMFRUQUMXEV-UHFFFAOYSA-N
M.W : 164.20 Pubchem ID :266744
Synonyms :

Calculated chemistry of [ 33538-83-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.71
TPSA : 26.3 ?2

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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 1.74
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.27
Solubility : 0.873 mg/ml ; 0.00532 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 0.898 mg/ml ; 0.00547 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.27
Solubility : 0.0874 mg/ml ; 0.000532 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 33538-83-9 ]

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 [ 33538-83-9 ]

* 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.

  • Downstream synthetic route of [ 33538-83-9 ]

[ 33538-83-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 10493-37-5 ]
  • [ 33538-83-9 ]
YieldReaction ConditionsOperation in experiment
76.5% With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; In dimethyl sulfoxide; General procedure: Suitable 3-(substituted-phenyl)-propan-1-ol (4a-e, 0.02727 mol)compound was dissolved in DMSO (150 mL) and to the mixture IBX(28 g, 0.02727 mol) was added portion wise during 45 min. Aftercompletion of addition, the reaction mixture was stirred for 2 h. at roomtemperature. After completion of reaction which was monitored by TLChexane/ethyl acetate (8:2), the reaction mixture was poured into water(200 mL). The mixture was filter off; the filter bed was washed withchloroform (200 mL). The filtrate was taken in to a separating funnel,separated the organic layer and the aqueous layer was extracted withchloroform (200 mL). The combined organic layer was washed withwater, brine solution, dried over Na2SO4 and concentrated under vacuum.The crude residue was subjected to column chromatography onsilica gel, using ethyl acetate in hexane, 15%/85% (v/v) eluents asmonitored by TLC, pure fractions were combined and concentrated toobtained 3-(substituted-phenyl)-propan-1-al as oily compounds withyields of (5a-e, 73-81%).
  • 2
  • [ 79-37-8 ]
  • [ 10493-37-5 ]
  • [ 33538-83-9 ]
YieldReaction ConditionsOperation in experiment
With dimethyl sulfoxide; triethylamine; In dichloromethane; water; Meanwhile, a solution of 760 mg of dimethyl sulfoxide in 2 ml of methylene chloride was added dropwise to a solution of 740 mg of oxalyl chloride in 12 ml of methylene chloride at -60 C., with stirring, and the mixture was stirred at the same temperature for 10 minutes. At the end of this time, a solution of 640 mg of 3-(2-methoxyphenyl)propanol (prepared as described above) in 3 ml of methylene chloride was added dropwise to the mixture, and the mixture was stirred for a further 10 minutes. 1.96 g of triethylamine were then slowly added dropwise to the mixture at the same temperature. The cooling bath was removed, and the reaction mixture was stirred at room temperature for 30 minutes and then mixed with water. The methylene chloride layer was separated, dried over anhydrous magesium sulfate, and concentrated by evaporation under reduced pressure. The oily residue thus obtained was purified by column chromatography through silica gel, using a 5:1 by volume mixture of hexane and ethyl acetate as the eluent, to give 540 mg of 3-(2-methoxyphenyl)propanal as a colorless oil. Nuclear Magnetic Resonance Spectrum (CDCl3, 270 MHz), δ ppm: 2.72 (2H, triplet, J=7.3 Hz); 2.95 (2H, triplet, J=7.3 Hz); 3.82 (3H, singlet); 6.8-6.95 (2H, multiplet); 7.1-7.3 (2H, multiplet); 9.80 (1H, singlet).
  • 3
  • [ 33538-83-9 ]
  • [ 2605-68-7 ]
  • (E)-methyl 5-(2-methoxyphenyl)-2-methylpent-2-enoate [ No CAS ]
  • 4
  • [ 33538-83-9 ]
  • [ 10493-37-5 ]
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