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[ CAS No. 13505-32-3 ] {[proInfo.proName]}

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Chemical Structure| 13505-32-3
Chemical Structure| 13505-32-3
Structure of 13505-32-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13505-32-3 ]

CAS No. :13505-32-3 MDL No. :MFCD00037251
Formula : C16H17NO4S Boiling Point : -
Linear Structure Formula :NHCH(C6H5CH2)CO2H(SO2CH3C6H4) InChI Key :CGRCVIZBNRUWLY-HNNXBMFYSA-N
M.W : 319.38 Pubchem ID :99327
Synonyms :
Chemical Name :(S)-2-(4-Methylphenylsulfonamido)-3-phenylpropanoic acid

Calculated chemistry of [ 13505-32-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.19
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 83.18
TPSA : 91.85 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 2.84
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : -0.2
Log Po/w (SILICOS-IT) : 1.88
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.62
Solubility : 0.0772 mg/ml ; 0.000242 mol/l
Class : Soluble
Log S (Ali) : -4.43
Solubility : 0.0119 mg/ml ; 0.0000374 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.08
Solubility : 0.00263 mg/ml ; 0.00000822 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.15

Safety of [ 13505-32-3 ]

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 [ 13505-32-3 ]

* 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.

  • Downstream synthetic route of [ 13505-32-3 ]

[ 13505-32-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 253168-94-4 ]
  • [ 13505-32-3 ]
  • (S)-2-(3-ethoxy-4-methoxyphenyl)-1-(methylsulphonyl)-eth-2-ylamine L-phenylalanine-p-toluenesulfonamide salt [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; at 45℃; for 5.5h;Reflux; 2-(3-Ethoxy-4-methoxyphenyl)-l-(methylsulphonyl)-eth-2-ylamine (lOO.Og, 366 mmol) was added to methanol (1.8 L) and the solution was stirred for 10 minutes at 45 C. L-phenylalanine p-toluenesulfonamide (64.3 g, 201 mmol) was then added and the solution was stirred at reflux temperature for 90 minutes. The obtained suspension was allowed to cool to 45 C while stirring for 4 hours. The suspension was filtered to obtain a solid which was then washed with methanol (200 mL) and dried to yield crude (S)-2-(3-ethoxy-4-methoxyphenyl)-l-(methylsulphonyl)-eth- 2-ylamine L-phenylalanine p-toluenesulfonamide salt with a chiral purity of 97.66%. The obtained crude (S)-2-(3-ethoxy-4-methoxyphenyl)-l-(methylsulphonyl)-eth-2-ylamine-L- phenylalanine p-toluenesulfonamide salt was then added to methanol (1 L) and the solution was refluxed for 90 minutes. The reaction mixture was cooled to 30 C and stirred for 4 hours. The obtained suspension was filtered to obtain a solid which was then washed with methanol (200 mL) and dried to yield (S)-2-(3-ethoxy-4-methoxyphenyl)-l-(methylsulphonyl)-eth-2- ylamine L-phenylalanine p-toluenesulfonamide salt having a chiral purity of > 99.5%.
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