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[ CAS No. 102089-74-7 ] {[proInfo.proName]}

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Chemical Structure| 102089-74-7
Chemical Structure| 102089-74-7
Structure of 102089-74-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 102089-74-7 ]

CAS No. :102089-74-7 MDL No. :MFCD00274205
Formula : C13H19NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :IBDIOGYTZBKRGI-NSHDSACASA-N
M.W : 237.30 Pubchem ID :7016461
Synonyms :
Chemical Name :Boc-D-Phenylglycinol

Calculated chemistry of [ 102089-74-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 65.93
TPSA : 58.56 Ų

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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 1.66
Consensus Log Po/w : 1.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 1.21 mg/ml ; 0.00511 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.572 mg/ml ; 0.00241 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.138 mg/ml ; 0.000583 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.44

Safety of [ 102089-74-7 ]

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 [ 102089-74-7 ]

* 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 [ 102089-74-7 ]

[ 102089-74-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 7651-83-4 ]
  • [ 102089-74-7 ]
  • [ 476352-85-9 ]
  • 2
  • [ 626-41-5 ]
  • [ 102089-74-7 ]
  • [ 552331-34-7 ]
YieldReaction ConditionsOperation in experiment
64% Example 120A (2S)-[1-(3,5-Dibromo-phenoxymethyl)-2-(1H-indol-3-yl)-ethyl]-carbamic Acid Tert-Butyl Ester A solution of <strong>[626-41-5]3,5-dibromo-phenol</strong> (1 g, 4.1 mmol), (2-hydroxy-1-phenyl-ethyl)-carbamic acid tert-butyl ester (1.2 g, 4.1 mmol), and triphenylphosphine (1.6 g, 2 mmol) in THF (30 mL) was stirred at 0° C. for 30 min. To the mixture was added a solution of di-t-butyl azidodicarboxylate (1.45 g, 9.2 mmol) in 5 ml of THF. The mixture was allowed to warm to room temperature then stirred at room temperature for 20 h. The THF was evaporated off and the residue was taken into ethyl acetate (75 ml), washed with saturated sodium bicarbonate (50 ml) water (50 ml) and brine (50 ml). The ethyl acetate was evaporated of and the residue was purified by flash column chromatography on silica gel, eluding with a solvent gradient of 1:4 to 1:1 ethyl acetate/hexane. Recovered 1.33 g of product (64percent).
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