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[ CAS No. 456-88-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 456-88-2
Chemical Structure| 456-88-2
Structure of 456-88-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 456-88-2 ]

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Product Details of [ 456-88-2 ]

CAS No. :456-88-2 MDL No. :MFCD00004273
Formula : C9H10FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VWHRYODZTDMVSS-UHFFFAOYSA-N
M.W : 183.18 Pubchem ID :9976
Synonyms :
H-DL-Phe(3-F)-OH

Calculated chemistry of [ 456-88-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.46
TPSA : 63.32 ?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) : -8.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : -1.89
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : -0.69
Log Po/w (SILICOS-IT) : 1.29
Consensus Log Po/w : 0.24

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.07
Solubility : 216.0 mg/ml ; 1.18 mol/l
Class : Highly soluble
Log S (Ali) : 1.08
Solubility : 2200.0 mg/ml ; 12.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.15
Solubility : 1.31 mg/ml ; 0.00716 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 456-88-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 456-88-2 ]

* 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 [ 456-88-2 ]

[ 456-88-2 ] Synthesis Path-Downstream   1~16

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  • [ 404-70-6 ]
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  • [ 354-32-5 ]
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  • [ 39801-55-3 ]
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  • [ 87184-31-4 ]
  • 7
  • [ 67818-94-4 ]
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  • [ 87184-33-6 ]
  • 8
  • [ 58632-95-4 ]
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  • [ 87184-23-4 ]
  • 9
  • [ 80980-62-7 ]
  • [ 130835-04-0 ]
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  • [ 80980-59-2 ]
  • 11
  • [ 456-88-2 ]
  • (RS)-3-(3'-Fluorophenyl)lactic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
7.5 mg With water; trifluoroacetic acid; In dichloromethane; at 25℃; for 0.5h; General procedure: 50 mumols of resin 1 was treated with 100 mumols of 0.20 M BTPP in NMP followed by 100 mumols of 0.20 M fluorinated benzyl bromide R1X in NMP. After two days the reaction mixture was filtered and the resulting resin 2 was washed once with 3 mL of THF. To the resin was then added 2.5 mL of 1.0 N HCl in THF (1:2). After 20 minutes the resin was filtered and was washed with 3 mL of THF followed by 2×2.5 mL of 0.20 M diisopropylethylamine in NMP, 2×2.5 mL of NMP, 3×2 mL of THF and 3×3 mL of dichloromethane to give resin 3. Treatment of resin 3 with 2 mL of 35:60:5 TFA/DCM/H2O for 30 minutes was followed by filtering and washing the resin with 2 mL of 35:60:5 TFA/DCM/H2O and 2 mL of DCM. The combined filtrates were evaporated to a residue which was chromatographed on silica gel using iPrOH/MeOH/NH4OH mobile phases to elute the free bases 4.
  • 15
  • [ 456-88-2 ]
  • [ 82911-69-1 ]
  • Fmoc-Phe(3-F)-OH [ No CAS ]
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