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[ CAS No. 17469-89-5 ] {[proInfo.proName]}

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Chemical Structure| 17469-89-5
Chemical Structure| 17469-89-5
Structure of 17469-89-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 17469-89-5 ]

CAS No. :17469-89-5 MDL No. :MFCD00082539
Formula : C11H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HOGIQTACRLIOHC-JTQLQIEISA-N
M.W : 193.24 Pubchem ID :11830289
Synonyms :
Chemical Name :(S)-2-(Dimethylamino)-3-phenylpropanoic acid

Calculated chemistry of [ 17469-89-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.3
TPSA : 40.54 ?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) : -7.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : -0.43
Log Po/w (WLOGP) : 1.24
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.82
Solubility : 29.2 mg/ml ; 0.151 mol/l
Class : Very soluble
Log S (Ali) : 0.04
Solubility : 214.0 mg/ml ; 1.11 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.887 mg/ml ; 0.00459 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 17469-89-5 ]

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 [ 17469-89-5 ]

* 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 [ 17469-89-5 ]

[ 17469-89-5 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 50-00-0 ]
  • [ 63-91-2 ]
  • [ 17469-89-5 ]
YieldReaction ConditionsOperation in experiment
93.2% With sodium tetrahydroborate; In ethanol; at 0 - 20℃; for 10h; Add 165g of L-phenylalanine to 2 liters of ethanol, add 243ml of aqueous formaldehyde solution (37percent), slowly at 0 degreesAdd a solution of 114 g of sodium borohydride dissolved in 1 liter of ethanol, control the temperature below 20 degrees, add dropwise after 2 hours, and stir for 8 hours.The reaction was detected to be complete. The pH was adjusted to 4-5 with 6N hydrochloric acid, the ethanol was concentrated, and the residue was extracted with ethyl acetate.Dried and concentrated to obtain 180g of product,The content is 98percent, and the yield is 93.2percent.
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