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[ CAS No. 19883-78-4 ] {[proInfo.proName]}

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Chemical Structure| 19883-78-4
Chemical Structure| 19883-78-4
Structure of 19883-78-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 19883-78-4 ]

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Product Details of [ 19883-78-4 ]

CAS No. :19883-78-4 MDL No. :MFCD00066448
Formula : C9H10FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 183.18 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 19883-78-4 ]      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) : -8.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.17
Log Po/w (XLOGP3) : -1.31
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : -0.69
Log Po/w (SILICOS-IT) : 1.29
Consensus Log Po/w : 0.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.29
Solubility : 93.1 mg/ml ; 0.508 mol/l
Class : Very soluble
Log S (Ali) : 0.48
Solubility : 551.0 mg/ml ; 3.01 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 : 1.94

Safety of [ 19883-78-4 ]

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 [ 19883-78-4 ]

* 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 [ 19883-78-4 ]

[ 19883-78-4 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 58632-95-4 ]
  • [ 19883-78-4 ]
  • [ 114873-00-6 ]
  • 2
  • [ 130835-03-9 ]
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  • [ 97731-02-7 ]
  • 3
  • [ 24424-99-5 ]
  • [ 19883-78-4 ]
  • [ 114873-00-6 ]
YieldReaction ConditionsOperation in experiment
85% With sodium hydroxide; In water; EXAMPLE 39 N-Z-N'-{N-(2S,3S)-trans-ethoxycarbonyloxirane-2-carbonyl]-o-fluoro-L-phenylalanyl}-1,4-diaminobutane In a mixture of dioxanes (10 ml) and water (5 ml), o-fluoro-L-phenylalanine (1.00 g, manufactured by Wako Pure Chemical Industries, Ltd.) was dissolved. To the solution were added, while stirring under ice-cooling conditions, a 1N aqueous solution of sodium hydroxide (5.46 ml) and di-tert-butyl dicarbonate (1.38 ml), followed by stirring for one hour at room temperature. The reaction mixture was concentrated, then the pH was adjusted to 2.5, followed by extraction with ethyl acetate (100 ml *3). The ethyl acetate layer was washed with water and a saturated saline, dried over anhydrous sodium sulfate. After concentration, the concentrate was crystallized from ethyl acetate--petroleum ether to yield N-Boc-o-fluoro-L-phenylalanine (1.32 g) as colorless crystals (yield 85%).
  • 4
  • [ 18944-77-9 ]
  • [ 19883-78-4 ]
YieldReaction ConditionsOperation in experiment
With ammonium carbamate; at 30℃; for 17h;pH 9.1; General procedure: The reaction mixtures containing substituted (E)-cinnamic acids(2a-s, 5 mM) in NH2CO2NH4 (3 M, pH 9.1) supplemented with PzaPAL(50 Xg mL-1) or in NH3 (6 M, pH 10) supplemented with PcPAL (50 XgmL-1) were incubated at 30 C. Samples (50 XL) taken at different timepoints (17, 40, 64, and 168 h) from the reaction mixtures were quenchedby adding an equal volume of MeOH, vortexed and centrifuged(13,000 rpm, 2 min). The supernatant was transferred to a 0.22 Xmfilter and used directly for HPLC analysis to determine conversion andee values.
  • 5
  • 2-Amino-3-(2-fluoro-phenyl)-propionic acid isobutyl ester; hydrochloride [ No CAS ]
  • [ 19883-78-4 ]
  • [ 97731-02-7 ]
  • 8
  • [ 451-69-4 ]
  • [ 151911-32-9 ]
  • [ 19883-78-4 ]
  • [ 97731-02-7 ]
  • (R)-β-amino-β-(2-fluorophenyl)propionic acid [ No CAS ]
  • 9
  • [ 451-69-4 ]
  • [ 19883-78-4 ]
  • [ 97731-02-7 ]
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