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[ CAS No. 1501-05-9 ] {[proInfo.proName]}

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Chemical Structure| 1501-05-9
Chemical Structure| 1501-05-9
Structure of 1501-05-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1501-05-9 ]

CAS No. :1501-05-9 MDL No. :MFCD00004411
Formula : C11H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :SHKWSBAVRQZYLE-UHFFFAOYSA-N
M.W : 192.21 Pubchem ID :73914
Synonyms :

Calculated chemistry of [ 1501-05-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.83
TPSA : 54.37 ?2

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) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 2.12
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.96
Solubility : 2.12 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (Ali) : -2.24
Solubility : 1.11 mg/ml ; 0.00577 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.222 mg/ml ; 0.00116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 1501-05-9 ]

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 [ 1501-05-9 ]

* 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 [ 1501-05-9 ]

[ 1501-05-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 25077-25-2 ]
  • phenylmagnesium bromide [ No CAS ]
  • [ 1501-05-9 ]
  • 2
  • [ 60481-51-8 ]
  • [ 1501-05-9 ]
  • 5,6-dimethyl-2-phenyl-1H-indole-3-propanoic acid [ No CAS ]
  • 4,5-dimethyl-2-phenyl-1H-indole-3-propanoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Triethylamine (1.4 mL, 10 mmol) was added to a stirred suspension of [delta]-oxobenzenepentanoic acid (1.92 g, 10 mmol) and (4-methylphenyl)hydrazine hydrochloride (1.59 g, 10 mmol) in ethanol (16 mL) and the mixture was stirred at room temperature for 4 h. Ether (100 mL) was added, the mixture was filtered and the solvent was evaporated under reduced pressure. The residue was added slowly to trifluoroacetic acid (15 mL) and the mixture was heated under reflux for 2 h. The mixture was cooled, water (100 mL) was added and the mixture was extracted with ethyl acetate (100 mL). The organic fraction was washed with brine (30 mL), dried (MgSO4) and the volume was reduced to Ca. 10 mL by evaporation under reduced pressure. The precipitate was collected and recrystallized from ether to give the title compound as a pale solid (1.51 g, 54percent). H NMR (360 MHz, DMSO-d6) [delta]2.39 (3H, s), 2.50-2.58 (2H, m), 3.03-3.09 (2H, m), 6.91-6.95 (1H, m), 7.23-7.25 (1H, m), 7.34-7.40 (2H, m), 7.47-7.63 (4H, m), 11.4 (1H, br s), and 12.25 (1H, br s). m/z (ES) 280 (M+1); Prepared from [delta]-oxobenzenepentanoic acid and <strong>[60481-51-8](3,4-dimethylphenyl)hydrazine hydrochloride</strong> according to the method of Description 7 as a 2:1 mixture of isomers. H NMR (360 MHz, CDCl3) (Contains 29percent [delta]-oxobenzenepentanoic acid); 5,6-dimethyl-2-phenyl-1H-indole-3-propanoic acid (Major Isomer) [delta]7.85 (1H, s), 7.58-7.33 (5H, m), 7.37 (1H, s), 7.16 (1H, s), 3.25-3.20 (2H, m), 2.75-2.67 (2H, m), and 2.38 (6H, s); 4,5-dimethyl-2-phenyl-1H-indole-3-propanoic acid (Minor Isomer) [delta]7.92 (1H, s), 7.58-7.33 (5H, m), 7.12 (1H, t, J 8.2 Hz), 7.02 (1H, t, J 8.2 Hz), 3.35-3.31 (2H, m), 2.75-2.67 (2H, m), 2.64 (3H, s), and 2.39 (3H, s).
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